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# Global NMR Discussion Meetings

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## Posts

- [Study of the palladium reduction step of the photo-catalyzed Heck reaction through NMR methods](https://www.globalnmr.org/study-of-the-palladium-reduction-step-of-the-photo-catalyzed-heck-reaction-through-nmr-methods/) - João Pedro Brussolo da Silva (Universidade Estadual Campinas, Brazil) LinkedIn: João Pedro Brussolo da Silva Abstract: Palladium is one of the most extensively employed transition metals in organic catalysis, particularly in cross-coupling transformations. In many Heck reactions, phosphine ligands coordinate to palladium, while a Pd(II) precatalyst is reduced to Pd(0), generating the catalytically active species
- [Nuclear spin-induced envelope modulation in single NV diamond magnetometry](https://www.globalnmr.org/nuclear-spin-induced-envelope-modulation-in-single-nv-diamond-magnetometry/) - Abhishek Joshi (Indian Institute of Science Education and Research Bhopal, India) LinkedIn: Abhishek Joshi Abstract: Nuclear spins are an ubiquitous probe of the atomic and molecular environment. However, the Nuclear Magnetic Resonance signal does not provide the information related to the hyperfine coupling strength and the nature of the coupled electron. On the other hand,
- [Physics-Informed Neural Network for Conformational State Prediction from NMR Spectra](https://www.globalnmr.org/physics-informed-neural-network-for-conformational-state-prediction-from-nmr-spectra/) - David Joseph (Germany) LinkedIn: David Joseph; X: @DaJo_1729; Bluesky: @dajo-1729.bsky.social Abstract: Determining conformational ensembles—and thereby the underlying conformational landscape—of peptides and proteins remains a central challenge in structural biology. Conventional NMR approaches rely on iterative, expert-driven interpretation of chemical shifts, NOEs, and scalar couplings, which can be time-consuming and difficult to scale. We introduce a
- [Pulsar Studio: A Graphical Interface for Quantum Optimal-Control Pulse Design](https://www.globalnmr.org/pulsar-studio-a-graphical-interface-for-quantum-optimal-control-pulse-design/) - David Joseph (Germany) LinkedIn: David Joseph; X: @DaJo_1729; Bluesky: @dajo-1729.bsky.social Abstract: Quantum optimal-control methods routinely outperform analytic shaped pulses for broadband and band-selective spin manipulation and coherence transfer, and can be made robust to instrumental limitations, B_0/B_1 inhomogeneity, and relaxation. Yet their adoption remains limited by a steep tooling barrier, i.e. designing pulse shapes requires
- [A non-metallic organic photocatalyst, graphitic carbon nitride modified in situ via a polyethylene terephthalate (PET) degradation process is characterized by 13C CP/MAS NMR.](https://www.globalnmr.org/a-non-metallic-organic-photocatalyst-graphitic-carbon-nitride-modified-in-situ-via-a-polyethylene-terephthalate-pet-degradation-process-is-characterized-by-13c-cp-mas-nmr/) - MURALI VENKATA BASAVANAG UNNAMATLA (UNIVERSIDAD AUTONOMA DEL ESTADO DE MEXICO, México) LinkedIn: Dr. Murali Venkata Basavanag Unnamatla, Bluesky: @mulli85.bsky.social Abstract: A sustainable process was developed to produce a metal-free photocatalyst from recycled PET waste. Through controlled alkaline hydrolysis, the PET was converted into terephthalic acid, which was chemically coupled to graphitic carbon nitride (g-C₃N₄) via
- [NMR-guided structural and dynamic characterization of β-PIX SH3 domain for the design of peptide inhibitors targeting oncogenic protein-protein interactions](https://www.globalnmr.org/nmr-guided-structural-and-dynamic-characterization-of-β-pix-sh3-domain-for-the-design-of-peptide-inhibitors-targeting-oncogenic-protein-protein-interactions/) - Srijon Sen (IIT Kharagpur, India) Abstract: Protein–protein interactions (PPIs) mediated by Src homology 3 (SH3) domains are central to oncogenic signaling and represent challenging therapeutic targets. In breast cancer, the β-PIX SH3 domain interacts with the proline-rich region of Cbl, sequestering it and impairing EGFR downregulation, thereby promoting aberrant signaling. Here, we employ solution-state NMR
- [Systematic enumeration for describing the IDP and IDR conformations landscape](https://www.globalnmr.org/systematic-enumeration-for-describing-the-idp-and-idr-conformations-landscape/) - Therese Malliavin (CNRS, Université de Lorraine, France) LinkedIn: @Therese Malliavin Abstract: Intrinsically disordered proteins (IDP) and intrinsically disordered regions (IDR) are at the center of numerous regulation and control pathways in the cell, and attract consequently extreme interest nowadays in structural biology. Nevertheless, it is difficult to characterize the conformational landscape of IDP,as they sample
- [T1 relaxation time in Ascorbic Acid: effect of concentration solution](https://www.globalnmr.org/ti-relaxation-time-in-ascorbic-acid-effect-of-concentration-solution/) - Muhammad Roy Asrori (Universitas Negeri Malang, Indonesia) X: @RoyAsrori; Bluesky: @muhammadroyasrori.bsky.social Abstract: This study aims to determine the spin-lattice (T1) relaxation times of protons in ascorbic acid dissolved in deuterium oxide (D2O) to evaluate how molecular dynamics are influenced by varying solution concentrations. Nuclear Magnetic Resonance (NMR) T1 analyses were conducted on in-house prepared samples
- [Quadrature-Symmetric PulsePol for Robust Quantum Control Beyond The Ideal Pulse Approximation](https://www.globalnmr.org/quadrature-symmetric-pulsepol-for-robust-quantum-control-beyond-the-ideal-pulse-approximation/) - Author: Mayur Manoj Jhamnani (NYU Abu Dhabi, UAE) LinkedIn: Mayur Jhamnani, X: @mayur_jhamnani Abstract: PulsePol is an elegantly designed pulse-sequence-based quantum control scheme that enables polarization transfer between electron and nuclear spins. However, previous analyses of PulsePol assumed very strong, close to ideal, instantaneous microwave pulses, which is rarely achievable as one goes to higher
- [Serum Metabolomic Profiling by ¹H-NMR Reveals Distinct Metabolic Signatures in Diabetic and Non-Diabetic Chronic Kidney Disease](https://www.globalnmr.org/serum-metabolomic-profiling-by-¹h-nmr-reveals-distinct-metabolic-signatures-in-diabetic-and-non-diabetic-chronic-kidney-disease/) - Amrita Sahu (Centre of Biomedical research, India) LinkedIn: Amrita Sahu Abstract: Chronic kidney disease (CKD) and Type 2 diabetes mellitus (DM) are global health burdens, with diabetes being the leading cause of end-stage renal disease, both marked by systemic metabolic disruption. This study applied 1H NMR-based serum metabolomics to characterize metabolic alterations in CKD only
- [Motional Heterogeneity of Native Bone Collagen under Dehydration Revealed by 13C Solid–State NMR Relaxation Measurements](https://www.globalnmr.org/motional-heterogeneity-of-native-bone-collagen-under-dehydration-revealed-by-13c-solid-state-nmr-relaxation-measurements/) - Bijaylaxmi Patra (Centre of BioMedical Research (CBMR), India) LinkedIn: @Bijaylaxmi Patra; X: @BijaylaxmiNMR; Bluesky: @bijaylaxmi.bsky.social‬ Abstract: Collagen, the most abundant protein in animals, is a major structural constituent of muscle and connective tissues and plays a crucial role in determining their mechanical properties. Its structure and stability are strongly influenced by interactions with the surrounding
- [Prediction of 13C-NMR Chemical Shifts of Small Organic and Drug Molecules Using Machine Learning](https://www.globalnmr.org/prediction-of-13c-nmr-chemical-shifts-of-small-organic-and-drug-molecules-using-machine-learning/) - Surajit Das (Tata Institute of Fundamental Research Hyderabad, India) LinkedIn: Surajit Das, X: surajit_das_x, BlueSky: surajitdas.bsky.social Abstract: Accurate prediction of NMR chemical shifts is essential for mapping the structure-property relationships of complex molecules. In this work, we use the kernel ridge regression (KRR) machine learning architecture with an in-house-built aBoB-RBF(n) atomic representation to predict 13C-NMR
- [Exploring Clinico-Metabolomics Approach for Predictive Screening of Gestational Diabetes Mellitus (GDM) During the First Trimester](https://www.globalnmr.org/exploring-clinico-metabolomics-approach-for-predictive-screening-of-gestational-diabetes-mellitus-gdm-during-the-first-trimester/) - Pragati Gupta (Centre of Biomedical Research Institute Lucknow, India) LinkedIn: Pragati Gupta, X: @praggupta856 Abstract: Gestational diabetes mellitus (GDM) is a major pregnancy-associated metabolic disorder characterized by glucose intolerance first recognized during pregnancy. Conventional diagnosis using oral glucose tolerance test (OGTT) is typically performed during the second trimester, limiting opportunities for early intervention . Our
- [Single-Scan Characterization of 14N Nuclei via 1H-Detected Rotating-Frame Relaxometry](https://www.globalnmr.org/single-scan-characterization-of-14n-nuclei-via-1h-detected-rotating-frame-relaxometry/) - Florin Teleanu (New York University, United States) LinkedIn: Florin Teleanu, X: @teleanuflorin, BlueSky: @teleanuflorin.bsky.social Abstract: 14N NMR is notoriously difficult to perform in liquids due to the very fast spin relaxation and the large quadrupolar couplings, which render many signals invisible. We show here how 14N nuclei of biomolecular constituents can be probed indirectly by
- [Isolation of Megastigmanes from Ficus sycomorus and In Silico Design of Novel Cyclohexenone Derivatives as Tubulin Inhibitors for Breast Cancer Therapy](https://www.globalnmr.org/isolation-of-megastigmanes-from-ficus-sycomorus-and-in-silico-design-of-novel-cyclohexenone-derivatives-as-tubulin-inhibitors-for-breast-cancer-therapy/) - Dauda Garba (University of Abuja Nigeria, Nigeria) LinkedIn: Dauda Garba Abstract: Breast cancer demands novel therapies with improved efficacy and reduced toxicity. Tubulin, particularly the colchicine-binding site, is an ideal target for disrupting microtubule dynamics. While medicinal plants offer chiral bioactive compounds, determining their absolute configuration is challenging. This study integrates phytochemistry and computational design
- [Improved 2D-HMQC Spectroscopy Through Perfect Echo Refocusing and ASAP Polarization Transfer](https://www.globalnmr.org/improved-2d-hmqc-spectroscopy-through-perfect-echo-refocusing-and-asap-polarization-transfer/) - Nidhi Tiwari (Centre of Biomedical Research, India) LinkedIn: Nidhi Tiwari, X: @TiwariNidhi05 Abstract: The speed of multidimensional NMR spectroscopy can be increased by an order of magnitude by shortening the recycle delay between scans. The consequent loss of longitudinal magnetization due to incomplete relaxation can be retrieved if undisturbed polarization is transferred from nearby proton
- [Evaluation of an 80 MHz Benchtop NMR System for Spin Lattice Relaxation (T₁) Measurements in Coffee Extracts](https://www.globalnmr.org/evaluation-of-an-80-mhz-benchtop-nmr-system-for-spin-lattice-relaxation-t₁-measurements-in-coffee-extracts/) - Mailinda Ayu Hana Margareta (Universitas Negeri Malang, Indonesia) Abstract: The increasing demand for rapid and cost-effective analytical methods for coffee quality assessment has highlighted the need for accessible techniques capable of probing molecular behavior in complex coffee matrices. Although high field Nuclear Magnetic Resonance (NMR) spectroscopy is the standard approach for spin lattice relaxation (T₁)
- [19F-NMR applied to understand the beta-lactone inhibitory effect on OXA-143](https://www.globalnmr.org/19f-nmr-applied-to-understand-the-beta-lactone-inhibitory-effect-on-oxa-143/) - Denize Favaro (CUNY - Advanced Science Research Center, USA) LinkedIn: @DenizeFavaro, X: @DenizeFavaro Abstract: In 2018, a mechanism distinct from the formation of the inactive hydrolyzed β-lactam was described for 1-methyl-carbapenem hydrolysis by OXA-48, OXA-10, and OXA-23, leading to β-lactone formation. Previous studies have demonstrated that the S configuration at β-lactone C-2 can weakly inhibit
- [Diabetes-Associated Metabolic Reprogramming in Early-Stage Chronic Kidney Disease: An NMR Metabolomics Approach](https://www.globalnmr.org/diabetes-associated-metabolic-reprogramming-in-early-stage-chronic-kidney-disease-an-nmr-metabolomics-approach/) - UPASNA GUPTA (Centre of Biomedical Research, SGPGIMS Campus, Lucknow, India) LinkedIn: Upasna Gupta, X: @Upasnagupta30 Abstract: Type 2 diabetes mellitus (T2DM) exacerbates the progression of chronic kidney disease (CKD) by intensifying metabolic and oxidative stress, however the underlying biochemical mechanisms remain incompletely understood in early stage CKD. This study aimed to delineate early metabolic alterations
- [Study of host-guess capacity of N-acylhydrazone-based macrocycles using NMR spectroscopy](https://www.globalnmr.org/study-of-host-guess-capacity-of-n-acylhydrazone-based-macrocycles-using-nmr-spectroscopy/) - Anca Gabriela Mirea (National Institute of Materials Physics, Romania) Abstract: We present herein the synthesis of novel [2 + 2] and [3 + 3] N-acylhydrazone-based macrocycles using a pool of dialdehydes and dihydrazides. The macrocycles were used in various assays to investigate the hosting capacity of various guests using NMR.
- [A BOTTOM-UP APPROACH: COMPLIMENTING NMR RELAXOMETRY WITH THEORY AND SIMULATIONS](https://www.globalnmr.org/a-bottom-up-approach-complimenting-nmr-relaxometry-with-theory-and-simulations/) - Angel Mary Chiramel Tony (University of Rostock, Germany) LinkedIn: @Angel Mary C T; X: @AngelMaryCT1; Bluesky: @angelchirameltony.bsky.social Abstract: By using Fast Field Cycling (FFC) NMR spectroscopy, dynamical processes can be studied over many orders of magnitude. However, interpreting FFC-NMR data often requires models that are specific to certain systems. Here we propose a novel approach
- [Polyelectrolyte Hydrogels for Water Desalination Examined via Sodium NMR Spectroscopy](https://www.globalnmr.org/polyelectrolyte-hydrogels-for-water-desalination-examined-via-sodium-nmr-spectroscopy/) - Huijing Zou (New York University, United States) LinkedIn: @Huijing Zou Abstract: Hydrogel desalination is a recently developed method for removing salt from water. Its mechanism is based on the electrostatic imbalance between the fixed charge groups in the polyelectrolyte hydrogels and the surrounding solution. Combining polyelectrolyte hydrogels with thermoresponsive materials enables a temperature-driven swelling and
- [Solid-state NMR methods for characterization of ions embedded in graphenic materials for supercapacitors application](https://www.globalnmr.org/solid-state-nmr-methods-for-characterization-of-ions-embedded-in-graphenic-materials-for-supercapacitors-application/) - Paulo Cesar de Mello Correa (University of Espírito Santo (UFES), Brasil) X: @pcmspin; Bluesky: @spinplus.bsky.social‬ Abstract: Solid-state NMR is widely employed to study the structural properties of activated carbon and other graphenic materials. Activated carbon is extensively utilized in industrial and consumer applications, particularly in energy storage devices such as supercapacitors, which serve as an
- [A Palm-Top time-domain NMR spectrometer for the research laboratory](https://www.globalnmr.org/a-palm-top-time-domain-nmr-spectrometer-for-the-research-laboratory/) - Dr. Beau Webber (Lab-Tools Ltd., UK) LinkedIn: @Beau Webber Abstract: Take this Lab-Tools NMR TD spectrometer down off the shelf, plug it in, insert your sample, and you are up and measuring. Measure, plot and fit your results real-time in any of a number of ways, at the lab bench or from a remote location.
- [Removing t1-noise in DNP-enhanced NMR at natural isotopic abundance using two-spin order filter](https://www.globalnmr.org/removing-t1-noise-in-dnp-enhanced-nmr-at-natural-isotopic-abundance-using-two-spin-order-filter/) - Quentin Reynard-Feytis (CEA Grenoble, France) LinkedIn: @Quentin Reynard-Feytis Abstract: Recent developments in MAS-DNP have dramatically enhanced the sensitivity of solid-state NMR, making it possible to perform increasingly complex experiments. Notably, this includes 13C–13C and 13C–15N correlation spectroscopy on powdered samples at natural isotopic abundance (NA), without the need for isotopic enrichment. Working with low-abundance nuclei
- [Compact mobile NMR for physical materials-science of polymers, foods, and porous rocks](https://www.globalnmr.org/compact-mobile-nmr-for-physical-materials-science-of-polymers-foods-and-porous-rocks/) - Dr. J. Beau W. Webber (Lab-Tools Ltd. Ltd. (nano-science), UK) LinkedIn: J. Beau W. Webber Abstract: We have developed highly compact benchtop/mobile Time-domain NMR Spectrometers for physical materials-science of polymers, foods, and porous rocks. Pore-size distributions :Gibbs–Thomson equation for the melting point depression, Tm, for a small isolated spherical crystal, of diameter x, in its
- [SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF AROMATIC AMINES BASED THIADIAZINE THIONE ANALOGS](https://www.globalnmr.org/synthesis-characterization-and-biological-evaluation-of-aromatic-amines-based-thiadiazine-thione-analogs/) - Fazal Habib (HEJ Research Institute of Chemistry, ICCBS, University of Karachi, Pakistan) LinkedIn: Fazal Habib Abstract: In organic chemistry, aromatic amines are compounds that contain an aromatic ring bonded to an amine group. They have a broad spectrum of applications across various industries, including pharmaceuticals, agrochemicals, and in the synthesis of diverse heterocyclic compounds. Heterocyclic
- [Sustainability in NMR- Benchmarking A fully Cryogen-Free, High Field NMR System](https://www.globalnmr.org/sustainability-in-nmr-benchmarking-a-fully-cryogen-free-high-field-nmr-system/) - Cryogens are arguably the very worst part of NMR. With MRI moving to Cryogen-Free (CF) magnets, NMR would be cheaper, easier, more environmentally friendly and more accessible if systems could follow the trend. We set up a full featured NMR system based on a shielded, superconducting and persistent 89mm clear bore (rampable 0.5 to 9.4T, operating at 7T) CF magnet and put it up to a rigorous set of NMR experiments to test performance and stability. The results compared favorably to those from conventional NMR systems proving that CryoFree NMR is fully viable.
- [Reshaping an Epigenetic DNA Reader: Evolution Driven by Dynamics](https://www.globalnmr.org/reshaping-an-epigenetic-dna-reader-evolution-driven-by-dynamics/) - Himanshu Singh (IIT Guwahati, India) LinkedIn: Himanshu Singh Abstract: The four canonical DNA bases are subject to a wide range of chemical modifications that play critical roles in genome regulation. In recent years, numerous modified DNA bases and the enzymes responsible for their processing have been discovered, highlighting their importance in human diseases such as
- [Real-time zero-field magnetometry using a single NV center coupled to a first-shell 13C nuclear spin in diamond](https://www.globalnmr.org/real-time-zero-field-magnetometry-using-a-single-nv-center-coupled-to-a-first-shell-13c-nuclear-spin-in-diamond/) - Pralekh Dubey (IISER Bhopal, India) LinkedIn: Pralekh Dubey Abstract: Nitrogen-vacancy (NV) centers in diamond are robust and versatile solid-state defects that serve as optically addressable spin qubits under ambient conditions. When coupled to nearby first-shell 13C nuclear spins, they form a hybrid electron-nuclear spin system with rich hyperfine structure, which can also serve as a
- [Precursor-Dependent Lignin Biosynthesis in Grasses Revealed by DNP-Enhanced Solid-State NMR](https://www.globalnmr.org/precursor-dependent-lignin-biosynthesis-in-grasses-revealed-by-dnp-enhanced-solid-state-nmr/) - Priya Sahu (Michigan State University, United States) LinkedIn: Priya Sahu Abstract: Lignin is a major structural component of plant secondary cell walls and a key determinant of biomass utilization. In grasses, both phenylalanine and tyrosine contribute to lignin biosynthesis, but their respective roles in shaping the native lignin polymer have remained unclear. Here, we combine
- [Exploring spin dynamics of liquid sample in ZULF NMR](https://www.globalnmr.org/exploring-spin-dynamics-of-liquid-sample-in-zulf-nmr/) - Mansi Tarani (Tata Institute of Fundamental Research Hyderabad, India) LinkedIn: Mansi Tarani Abstract: NMR is a powerful technique to investigate the structure and dynamics of molecules by manipulating nuclear spins. In the zero- to ultra-low-field (ZULF) regime (≤ few tens of μT), spin dynamics are dominated by spin-spin interactions rather than Zeeman interactions. In this
- [Coherent Spin Dynamics and Nanoscale Sensing using Nitrogen Vacancy Centers in Diamond](https://www.globalnmr.org/coherent-spin-dynamics-and-nanoscale-sensing-using-nitrogen-vacancy-centers-in-diamond/) - Roshan Kumar (Indian Institute of Science Education and Research Bhopal, India) Abstract: Advancing nanoscale quantum sensing requires robust control over internal nuclear spin baths and high-fidelity detection of external molecular targets. In this work, we characterized the coherent spin dynamics and magnetic sensing capabilities of shallow-implanted (≈ 10−15 nm) Nitrogen-Vacancy (NV) centers housed in waveguiding
- [Circulating metabolomic changes in Lennox-Gastaut syndrome: correlation with clinico-radiological severity](https://www.globalnmr.org/circulating-metabolomic-changes-in-lennox-gastaut-syndrome-correlation-with-clinico-radiological-severity/) - Aditi Pandey (Centre of BioMedical Research, India) Abstract: Lennox-Gastaut syndrome (LGS) is an epileptic encephalopathy characterized by multiple types of seizures typically occurring between 1 and 7 years of age, cognitive impairment and characteristic electroencephalographic abnormalities. There is no definite cure for this condition; the seizures can be managed to some extent through medical, dietary
- [Accelerated Drug Discovery Using 19F-MRI](https://www.globalnmr.org/accelerated-drug-discovery-using-19f-mri/) - Dilara Faderl (KIT, Germany) Abstract: Magnetic resonance imaging (MRI) combines the principles of nuclear magnetic resonance (NMR) with spatial encoding, enabling the spatially resolved detection of molecular interactions across diverse physical and chemical environments. In particular, MRI can encode contrast based on nuclear relaxation properties (transverse and longitudinal relaxation), making it a versatile tool for
- [19F NMR of pentafluorophenylalanine in proteins: slow ring flips and allosteric effects](https://www.globalnmr.org/19f-nmr-of-pentafluorophenylalanine-in-proteins-slow-ring-flips-and-allosteric-effectsg/) - Gottfried Otting (Australian National University, Australia) Abstract: Using genetic encoding, single phenylalanine residues were replaced by pentafluorophenylalanine. The 19F-NMR spectrum shows that the C6F5 group rotates much more slowly than the phenyl rings of canonical phenylalanine residues. Crystal structures show minimal structural perturbation. Two applications stand out: (a) The five 19F-NMR resonances of a slowly
- [Pulsar.jl: A Unified Julia Framework for Pulse Design Across Magnetic Resonance and Quantum Technologies](https://www.globalnmr.org/pulsar-jl-a-unified-julia-framework-for-pulse-design-across-magnetic-resonance-and-quantum-technologies/) - David Joseph (Germany) LinkedIn: David Joseph; X: @DaJo_1729; Bluesky: @dajo-1729.bsky.social Abstract: Pulse shape design underpins modern magnetic resonance and, increasingly, other quantum technologies — yet its toolkits remain fragmented across sub-fields. We present Pulsar.jl (Pulse Design Library for Spin Control Algorithms and Rollout), an open-source Julia package that unifies pulse optimization across magnetic resonance (solution-state
- [NV-Centre-Based Deuterium NMR: Chemical Information at Low Field with Interfacial Sensitivity](https://www.globalnmr.org/nv-centre-based-deuterium-nmr-chemical-information-at-low-field-with-interfacial-sensitivity/) - Utsab Banerjee (Technical University of Munich, Germany) LinkedIn: Utsab Banerjee, X: @UtsabBan1729, BlueSky: @utsab1729.bsky.social Abstract: Nitrogen-vacancy (NV) centres in diamond are powerful quantum sensors capable of performing NMR spectroscopy on spin systems far beyond the reach of conventional inductive detection. Positioned a few nanometers beneath the diamond surface, these optically addressable defects sense statistical nuclear
- [Frequency-dependent NMR relaxation : Insights into the Structure and Dynamics of 'WiS' Electrolytes](https://www.globalnmr.org/frequency-dependent-nmr-relaxation-insights-into-the-structure-and-dynamics-of-wis-electrolytes/) - Angel Mary Chiramel Tony (University of Rostock, Germany) LinkedIn: @Angel Mary Chiramel Tony; X: @AngelMaryCT1; Bluesky: @angeltony2000.bsky.social Abstract: "The “Water-in-Salt Electrolytes” are promising candidates for safer high-voltage aqueous lithium-ion chemistry. Our system of concern for the NMR relaxation investigation is Li-bis(trifluoromethanesulfonyl)imide with H2O/D2O mixtures in 1:3, 1:4 and 1:5 ratios for shedding light on the
- [NMR-based serum metabolomics of dementia patients](https://www.globalnmr.org/nmr-based-serum-metabolomics-of-dementia-patients/) - Rimjhim Trivedi (Centre of Biomedical Research, India) LinkedIn: Rimjhim Trivedi, X: @rimjhimtrivedi1 Abstract: Cognitive decline is a major age-related neurodegenerative condition lacking minimally invasive biomarkers. Systemic metabolic changes often mirror brain bioenergetic dysfunction, offering potential indicators of disease progression. This study used quantitative 1H NMR-based serum metabolomics to identify metabolic signatures linked to cognitive decline
- [Beyond the Biopsy: Comparative Metabolomic Profiling of Saliva v/s Tissue in Oral cancer Establishes Saliva as a Non-Invasive Biomarkers for Early Detection through Machine learning & Deep learning](https://www.globalnmr.org/beyond-the-biopsy-comparative-metabolomic-profiling-of-saliva-v-s-tissue-in-oral-cancer-establishes-saliva-as-a-non-invasive-biomarkers-for-early-detection-through-machine-learning-deep-learnin/) - Rahul Yadav (Banaras Hindu University, India) LinkedIn: Rahul Yadav; X: @ryadav0089 Abstract: Oral cancer, a major global health concern due to its frequent late-stage diagnosis and poor prognosis. In India, around 77,000 new cases and 52,000 deaths are reported annually, which is approximately one-fourth of global incidences. Oral Submucous Fibrosis (OSMF), is a precancerous condition
- [Solid State Characterization of Co-amorphous, Co-crystal and Eutectic systems with Solid-state NMR](https://www.globalnmr.org/solid-state-characterization-of-co-amorphous-co-crystal-and-eutectic-systems-with-solid-state-nmr/) - Shovik Ray (Indian Institute of Science, India) LinkedIn: @Shovik Ray; X: @ray_shovik Abstract: Solid-state nuclear magnetic resonance (SSNMR) spectroscopy is an indispensable tool in pharmaceutical research that provides detailed structural and dynamic insights. This non-invasive technique is particularly critical for identification and quantification of polymorphs forms and tracking of local dynamics. Thus, SSNMR plays a
- [Characterizing Metabolic Dysregulation in Early-Stage Chronic Kidney Disease for Diagnostic Insight](https://www.globalnmr.org/characterizing-metabolic-dysregulation-in-early-stage-chronic-kidney-disease-for-diagnostic-insight/) - Upasna Gupta (Centre of Biomedical Research (CBMR) & Lucknow and Academy of Scientific and Innovative Research(AcSIR), India) LinkedIn: @Upasna Gupta; X: @Upasnagupta30 Abstract: The progressive illness known as chronic kidney disease (CKD) can often be challenging to diagnose in its early stages with conventional diagnostic approaches such as serum creatinine and albumin assessment. Identifying possible
- [Understanding the differential RNA-binding of HuD isoforms through conformational dynamics using solution NMR spectroscopy](https://www.globalnmr.org/understanding-the-differential-rna-binding-of-hud-isoforms-through-conformational-dynamics-using-solution-nmr-spectroscopy/) - Nikhil Sunny (IISER Pune, India) LinkedIn: @Nikhil Sunny; X: @Nikhil__Sunny__ Abstract: HuD is an RNA-binding protein (RBP) essential for neuronal development and glucose homeostasis. It has tandemly arranged three RNA recognition motifs (RRMs). Multiple isoforms, namely, HuD A, HuD B, and HuD D—have been reported that are differentially expressed in various tissues. The A and
- [An operational perspective on the Magnus-Fer conundrum in time-dependent quantum mechanics](https://www.globalnmr.org/an-operational-perspective-on-the-magnus-fer-conundrum-in-time-dependent-quantum-mechanics/) - Kuntal Mukherjee (IISER Mohali, India) LinkedIn: @Kuntal Mukherjee; X: @kuntalsherlock Abstract: Development of analytical methods for studying periodically driven quantum systems has been key for gaining insights into the physical phenomena in spectroscopy. The success of analytic methods relies on its operational aspects and exactness in replicating (known) experimental results. The analytical methods based on
- [Long-lived states that can survive a phase transition!](https://www.globalnmr.org/long-lived-states-that-can-survive-a-phase-transition/) - Vishal Varma (Indian Institute of Science Education and Research (IISER) Pune, India) Abstract: In NMR spectroscopy, the longitudinal relaxation that destroys both classical and quantum information by restoring the spin populations to thermal equilibrium has traditionally hindered our ability to harness the full potential of spin dynamics. However, the emergence of long-lived states (LLS) has
- [Probing interfacial water via color-center-enabled spin magnetometry](https://www.globalnmr.org/probing-interfacial-water-via-color-center-enabled-spin-magnetometry/) - Kang Xu (CUNY–The City College of New York, United States) LinkedIn: @Kang Xu‬ Abstract: We use shallow nitrogen-vacancy (NV) centers in diamond to probe the nanoscale dynamics of interfacial water confined between diamond and a fluorinated oil layer. By selectively detecting 1H and 19F nuclei using NV-NMR, we resolve distinct diffusion behaviors of water and
- [Lighting Up the Hidden Nuclear Spins: Revisiting the Three-Spin Mixing Photo-CIDNP Mechanism in Solids under Static and MAS Conditions](https://www.globalnmr.org/lighting-up-the-hidden-nuclear-spins-revisiting-the-three-spin-mixing-photo-cidnp-mechanism-in-solids-under-static-and-mas-conditions/) - Sajith V Sadasivan (New York University Abu Dhabi, United Arab Emirates) LinkedIn: @Sajith V Sadasivan; X: @v_sadasivan Abstract: Nuclear Magnetic Resonance (NMR) spectroscopy, a key tool for probing molecular structure and dynamics, is fundamentally limited by the intrinsically low thermal polarization of nuclear spins, resulting in weak signal intensities. Dynamic Nuclear Polarization (DNP) enhances NMR
- [The Quantum Gate Recipe: Simulation of Nuclear Magnetic Resonance Pulse Protocols for the CNOT and SWAP Quantum gates](https://www.globalnmr.org/the-quantum-gate-recipe-simulation-of-nuclear-magnetic-resonance-pulse-protocols-for-the-cnot-and-swap-quantum-gates/) - Lena Aly (New York University Abu Dhabi, UAE) LinkedIn: @Lena Aly Abstract: In this work, we develop a MATLAB-based simulation model for NMR pulse protocols in weakly coupled spin-½ systems, with a focus on implementing quantum logic gates such as the Controlled-NOT (CNOT) gate. The model connects the unitary matrix representation of quantum gates to
- [Expanding Solid-State NMR Frontiers: The 1.2 GHz MAS System at CERM](https://www.globalnmr.org/expanding-solid-state-nmr-frontiers-the-1-2-ghz-mas-system-at-cerm/) - Rebecca Calamandrei (CERM, Italy) Abstract: The ITACA.SB project (https://www.itaca-sb.it/about/) is dedicated to potentiate the Italian Instruct-ERIC center, CERM/CIRMMP (https://www.cerm.unifi.it/) and significantly enhance structural biology (SB) services at selected laboratories of CNR. By enhancing service capacity and overcoming key access barriers, the project supports high-level life sciences research in Italy, boosts international visibility, and fosters stronger
- [High-resolution ssNMR study of Collagen Protein in Native Bone under Fast Magic Angle Spinning](https://www.globalnmr.org/high-resolution-ssnmr-study-of-collagen-protein-in-native-bone-under-fast-magic-angle-spinning/) - Bijaylaxmi Patra (Centre of Biomedical Research, India) LinkedIn: @Bijaylaxmi Patra; X: @BijaylaxmiNMR; Bluesky: @bijaylaxmi.bsky.social‬ Abstract: Fast magic angle spinning (MAS) is a powerful technique in solid-state nuclear magnetic resonance (ssNMR) spectroscopy that effectively decreases line broadening and enables high-resolution structural study of biological systems. Nevertheless, its utility in probing complex and heterogeneous biomaterials in their
- [HSQC/F1-PSYCHE TOCSY NOAH Supersequence for the Analysis of Biofluids](https://www.globalnmr.org/hsqc-f1-psyche-tocsy-noah-supersequence-for-the-analysis-of-biofluids/) - Aditi Pandey (Centre of BioMedical Research, India) Abstract: Accurate metabolite assignment is essential for effective metabolomics research. 2D NMR spectroscopy such as 1H-13C HSQC and 1H-1H TOCSY plays vital role in the identification of metabolites when combined with spectral databases. However, collecting high quality HSQC data from biofluids at natural 13C abundance requires large number
- [What happens when a 1H of a methyl group is substituted by a 19F?](https://www.globalnmr.org/what-happens-when-a-1h-of-a-methyl-group-is-substituted-by-a-19f/) - Gottfried Otting (The Australian National University, Australia) Abstract: Fluorine is bigger than hydrogen and the C-F bond is longer than a C-H bond, but not by much. CF groups prefer hydrophobic environments (think of Teflon). 19F-spins provide site-specific probes easy to detect by 1D 19F-NMR. Using cell-free protein synthesis, we replaced all valine residues in
- [13C hyperpolarized NMR by Dissolution-DNP enables snapshot detection of degradation products in lithium-ion battery electrolytes](https://www.globalnmr.org/13c-hyperpolarized-nmr-by-dissolution-dnp-enables-snapshot-detection-of-degradation-products-in-lithium-ion-battery-electrolytes/) - Chloé Gioiosa (CRMN Lyon, France) LinkedIn: @Chloé Gioiosa Abstract: Dissolution Dynamic Nuclear Polarization (dDNP) is a powerful hyperpolarization technique enabling tremendous sensitivity gains in solution nuclear magnetic resonance (NMR). Over the last decades, researchers’ efforts have led to an extension of dDNP applications in numerous research fields. Lithium-ion batteries are among the most widespread rechargeable
- [DNP Semianalytical Calculations and Quantum Mechanical Simulations in MAS and Static Conditions](https://www.globalnmr.org/dnp-semianalytical-calculations-and-quantum-mechanical-simulations-in-mas-and-static-conditions/) - Raj Chaklashiya (Northwestern University and University of California, Santa Barbara, United States) LinkedIn: @Raj Chaklashiya Abstract: Dynamic Nuclear Polarization (DNP) continues to transform NMR spectroscopy by enhancing its signal by several orders of magnitude via polarization transfer from unpaired electron spins to nuclear spins, enabling studies of objects consisting of very few spins such as
- [Role of Quantum Coherence in Chirped DNP](https://www.globalnmr.org/role-of-quantum-coherence-in-chirped-dnp/) - Mayur Manoj Jhamnani (New York University Abu Dhabi, United Arab Emirates) LinkedIn: @Mayur Jhamnani; X: @mayur_jhamnani Abstract: DNP is transforming NMR and MRI by significantly enhancing sensitivity through the transfer of polarization from electron spins to nuclear spins via microwave irradiation. However, the use of monochromatic continuous-wave irradiation limits the efficiency of DNP for systems
- [Ions dance, nuclei talk: understanding intermolecular Overhauser transfer in ionic liquids.](https://www.globalnmr.org/ions-dance-nuclei-talk-understanding-intermolecular-overhauser-transfer-in-ionic-liquids/) - Florin Teleanu (New York University, United States) LinkedIn: @Florin Teleanu; X: @teleanuflorin; BlueSky: ‪@teleanuflorin.bsky.social‬ Abstract: Intermolecular dipolar interactions between nuclear spins residing on different ions is used to map spatial proximities in ionic liquids. This study investigates how temperature impacts the observed polarization transfer among ions in different molecular shells. We provide a detailed explanation
- [Effects of Membrane Composition on Kindlin-2 Binding to Phosphatidyl Inositol Phosphates in Lipid Bilayers](https://www.globalnmr.org/effects-of-membrane-composition-on-kindlin-2-binding-to-phosphatidyl-inositol-phosphates-in-lipid-bilayers/) - Zainab Mustapha (Rutgers University, United States) Abstract: Kindlin-2, K2, is a peripheral membrane protein and co-activator of integrin signaling in the cell, which is implicated in cell migration, adhesion, and cancer. K2 contains a pleckstrin homology (PH) domain, which, like many PH domains, binds to the phosphoinositide components of the cell membrane, specifically phosphatidylinositol-3,4,5-trisphosphate (PIP3),
- [Toward Understanding of Nuclear Spin Relaxation at Zero-to-Ultralow Fields](https://www.globalnmr.org/toward-understanding-of-nuclear-spin-relaxation-at-zero-to-ultralow-fields/) - Chengtong Zhang (New York University, United States) Abstract: NMR experiments can interrogate a broad spectrum of molecular tumbling regimes and can accurately measure interatomic distances in solution with sub-nanometer resolution. Relaxation rates of nuclear spin polarization can unravel many dynamical and structural aspects of biomolecules in their native form. The high field relaxometry/dispersion techniques are
- [Slow Water in Engineered Nanochannels Revealed by Color-Center-Enabled Sensing](https://www.globalnmr.org/slow-water-in-engineered-nanochannels-revealed-by-color-center-enabled-sensing/) - Rohma Khan (CUNY City College of New York, CUNY Graduate Center, United States) Bluesky: @gbalavoi.bsky.social‬ Abstract: Characterization of nanoscale confinement of liquids via quantum sensing can overcome the sensitivity, spatial, and temporal limitations of other measurement techniques, allowing deeper understanding of dynamics central to areas spanning geophysics, tribology, catalysis, polymer science, and biology. Using shallow
- [Fibrosis Under the Lens: NMR Metabolomics and Machine Learning Illuminate Hidden Pathways and Offer a Non-Invasive Alternative to Liver Biopsy"](https://www.globalnmr.org/fibrosis-under-the-lens-nmr-metabolomics-and-machine-learning-illuminate-hidden-pathways-and-offer-a-non-invasive-alternative-to-liver-biopsy/) - Shreya Pandey (Centre of Biomedical Research, India) LinkedIn: Shreya Pandey; X: @shreyapandey171 Abstract: The landscape of chronic liver disease has changed significantly, with metabolic dysfunction-associated steatotic liver disease(MASLD) now emerging as the most widespread form worldwide. In Asia, particularly in India, the prevalence of MASLD is increasing, largely driven by poor dietary habits and a
- [An NICS study on Modulation of Aromaticity of Nitroaniline Isomers in Binary Solvent Mixtures](https://www.globalnmr.org/an-nics-study-on-modulation-of-aromaticity-of-nitroaniline-isomers-in-binary-solvent-mixtures/) - Prince Sebastian (St.Berchmans College, Changanacherry, India) LinkedIn: @Prince Sebastian Abstract: The stability and chemical reactivity of substituted benzene derivatives are largely determined by their aromatic nature. Using the Nucleus-Independent Chemical Shift at 1 Å above the ring center [NICS(1)] as an aromaticity probe, we examine how binary solvent mixtures affect the modulation of aromaticity in
- [Identifying multiple quantum coherence in ionic liquids](https://www.globalnmr.org/identifying-multiple-quantum-coherence-in-ionic-liquids/) - Yanan Li (New York University, United States) LinkedIn: @Yanan Li; X: @YananLi12451 Abstract: Multiple-quantum NMR spectroscopy has long been employed to selectively isolate specific magnetization components. Here, we combined CRAZED and triple-quantum-filtered (TQF) experiments to investigate multiple quantum coherences in 1-butyl-3-methylimidazolium tetrafluoroborate (BMIM-BF4). This approach offers detailed insights into the ion dynamics and intermolecular interactions
- [Microstructural and Dynamical Characterization of Polymer Electrolytes for Li-ion Batteries Using Advanced Solid-State NMR Techniques ](https://www.globalnmr.org/microstructural-and-dynamical-characterization-of-polymer-electrolytes-for-li-ion-batteries-using-advanced-solid-state-nmr-techniques/) - Isha Isha (Indian Institute of Science, India) Abstract: Solid-state lithium-ion batteries (SSLBs) with lithium metal anodes present significant advantages over conventional liquid electrolyte-based lithium-ion batteries (LIBs), including higher energy densities and improved safety. The flammability of liquid electrolytes and the formation of dendrites at the electrodes are critical safety concerns in traditional LIBs. Furthermore, the
- [UV-Induced PET Depolymerization in m-Cresol Monitored by Time-Resolved Diffusion NMR on a Benchtop Spectrometer](https://www.globalnmr.org/uv-induced-pet-depolymerization-in-m-cresol-monitored-by-time-resolved-diffusion-nmr-on-a-benchtop-spectrometer/) - Farwa Khalid (Insitute of physical chemistry, Polish Academy of Sciences, Poland) Abstract: PET (polyethylene terephthalate) is commonly used in bottles, fabrics, and packaging due to its transparency, durability, and mechanical properties. Its extensive use, combined with its natural degradation under sunlight and UV rays, slowly and uncontrollably contributes to environmental pollution [1]. Efforts to address
- [Optically Addressable NV Centers for Quantum Sensing](https://www.globalnmr.org/optically-addressable-nv-centers-for-quantum-sensing/) - Amaria Javed (NYU Abu Dhabi, United Arab Emirates) Abstract: This talk presents our ongoing work on NV-diamond-based quantum sensing at the Center for Quantum and Topological Systems (CQTS) at NYU Abu Dhabi, with a focus on optical techniques for spin state readout and signal enhancement. Nitrogen-Vacancy (NV) centers in diamond are point defects that serve
- [Identification, Quantification, and Isolation of Synthetic Cannabinoids in Forensic Drug Seizures](https://www.globalnmr.org/identification-quantification-and-isolation-of-synthetic-cannabinoids-in-forensic-drug-seizures/) - Mariana Riccio (Universidade de Brasília, Brasil) Abstract: Synthetic cannabinoids represent one of the most diverse classes of emerging psychoactive substances and are frequently seized in forensic operations. These substances, designed to mimic the effects of Δ9-tetrahydrocannabinol (Δ9-THC), exhibit diverse chemical structures, making their identification and quantification challenging using conventional methods. In this context, Nuclear Magnetic
- [Rapid Melting Strategies for benchtop DNP: A Step Toward Replenishable Hyperpolarization in Liquid-State NMR](https://www.globalnmr.org/rapid-melting-strategies-for-benchtop-dnp-a-step-toward-replenishable-hyperpolarization-in-liquid-state-nmr/) - Yang Wang (Very High Field NMR Center of Lyon (CRMN Lyon), France) LinkedIn: @Yang Wang; X: @WangYan35529716; Bluesky: @yangwangcz.bsky.social‬ Abstract: Hyperpolarization techniques can boost NMR sensitivity by over 10,000-fold [1]. Among these, dissolution dynamic nuclear polarization (dDNP) is well established but suffers major drawbacks: it is destructive, single-use, and results in dilution upon sample dissolution,
- [Folding, Stability, and Oligomerization of HSPB8: An NMR-Based Investigation of Its α-Crystallin Domain](https://www.globalnmr.org/folding-stability-and-oligomerization-of-hspb8-an-nmr-based-investigation-of-its-α-crystallin-domain/) - Zainab Amin (IISER Pune, India) LinkedIn: @Zainab Khan; X: @ZAINAB_KHAN_7 Abstract: HSPB8 (Heat Shock Protein B8) is an important chaperone that acts independently of ATP. Perturbations in HSPB8 function have thus been implicated in various protein aggregation disorders. Despite its biological importance, the structural and dynamic behaviour of HSPB8 under different stress conditions remains poorly
- [Dynamic Nuclear Polarization Mechanisms in Diamond Defect Systems: Analytical Models and Transfer Dynamics](https://www.globalnmr.org/dynamic-nuclear-polarization-mechanisms-in-diamond-defect-systems-analytical-models-and-transfer-dynamics/) - Shubham Kumar Debdatta (Indian Institute of Science, Bangalore, India) Abstract: Nitrogen-vacancy (NV) centers in diamond have become prominent platforms for dynamic nuclear polarization (DNP), offering a robust route to hyperpolarize surrounding ¹³C nuclear spins under ambient conditions. Experimental observations have revealed both microwave-assisted and microwave-independent DNP pathways, frequently rationalized in terms of level anti-crossings between
- [Seeing the unseen with Dynamic Nuclear Polarization](https://www.globalnmr.org/seeing-the-unseen-with-dynamic-nuclear-polarization/) - Ribal Jabbour (New York University Abu Dhabi, UAE) Abstract: Dynamic Nuclear Polarization (DNP) is a technique that utilizes the sensing capability of electron spins to significantly enhance the sensitivity of NMR signals, particularly for low-sensitivity samples. Glassing agents are essential in the DNP process, as they facilitate the transfer of polarization from unpaired electron spins
- [Advancing GHz-class NMR: High sensitivity through larger volume cryoprobe and optimal control sequences](https://www.globalnmr.org/advancing-ghz-class-nmr-high-sensitivity-through-larger-volume-cryoprobe-and-optimal-control-sequences/) - David Joseph (Max Planck Institute for Multidisciplinary Sciences, Germany) X: @DaJo_1729 Abstract: Improving the sensitivity of nuclear magnetic resonance (NMR) spectroscopy requires advancements in both instrument technology and experimental methodology. In this study, we introduce the first proton-detected large volume cryoprobe designed for 1.2 GHz instruments, leveraging optimal control pulse sequences to enhance performance (Sci. Adv.
- [Ligand Field, Concentration and Temperature Paramagnetic Effects on Diruthenium Cores Using p-NMR](https://www.globalnmr.org/ligand-field-concentration-and-temperature-paramagnetic-effects-on-diruthenium-cores-using-p-nmr/) - Almudena Inchausti – @AlmuInchausti The [Ru2Cl(Dp-FPhF)x(O2CCH3)4-x] series has been synthesized to study the gradual effects of ligand substitution. Regarding this, p-NMR measurements helped us determine paramagnetic effects, which allowed to observe changes in contact and dipolar shifts. Also, variable concentration and temperature experiments provided new insights in the axial reactivity and exchange equilibria, respectively.
- [Understanding antimicrobial activity in live cells](https://www.globalnmr.org/understanding-antimicrobial-activity-in-live-cells/) - Ángela Serrano Sánchez – @Angelasrno99 We have optimised a new, simple methodology to assess membrane permeability of drugs making use of the paramagnetic relaxation enhancement (PRE) effect in lipid vesicles that is applicable to any type of cell membrane. Using this assay, we have been able to find important differences in the permeability of new
- [Hyperpolarising Nitrogen](https://www.globalnmr.org/hyperpolarising-nitrogen/) - Callum Gater – @CallumGater1 In this work we show how the polarisation potential of parahydrogen can be realised by Signal Amplification By Reversible Exchange (SABRE) to hyperpolarise 15N for use in reaction monitoring, 15N DOSY and routes towards hyperpolarised 15N2 gas for use in a potential lung imaging technique in the future.
- [NMRTools.jl: a simple, open source interface for NMR data in Julia](https://www.globalnmr.org/nmrtools-jl-a-simple-open-source-interface-for-nmr-data-in-julia/) - Chris Waudby – @chris_waudby Julia is a modern language optimised for scientific computation. To facilitate the use of Julia by the NMR community, here we introduce NMRTools.jl, an open source package providing an interface to import and visualise NMR data. Interested users are welcomed to contribute to the development of this ongoing project.
- [Quantitative NMR of chloride by an accurate internal standard approach](https://www.globalnmr.org/quantitative-nmr-of-chloride-by-an-accurate-internal-standard-approach/) - Jared Scott Wood – @jaredscottwood Quantitative analysis of heteroatoms in small molecule active pharmaceutical ingredients is crucial for the development of modern therapeutics. Here we present a robust and generally applicable 35Cl solution qNMR method to assay the level of chloride in pharmaceutical compounds.
- [Investigation of methyl group rotation barriers in halogen bonded cocrystals via 2H NMR using T1 time constants](https://www.globalnmr.org/investigation-of-methyl-group-rotation-barriers-in-halogen-bonded-cocrystals-via-2h-nmr-using-t1-time-constants/) - Shubha Gunaga – @sgshubha_ We have studied the dynamics of methyl group rotations experimentally as well theoretically in brominated and chlorinated cocrystals of 2,3,5,6-tetramethylpyrazine. Five novel cocrystals were synthesized and characterized via single crystal and X-ray powder diffraction. 2H NMR spin-echo experiments were carried out over the temperature range of 140 K to 320 K.
- [NMR-based metabolomic profiling of the differential concentration of phytomedicinal compounds in pericarp, skin and seeds of Momordica charantia (bitter melon)](https://www.globalnmr.org/nmr-based-metabolomic-profiling-of-the-differential-concentration-of-phytomedicinal-compounds-in-pericarp-skin-and-seeds-of-momordica-charantia-bitter-melon/) - Sumit Mishra – @sumitamu Momordica charantia is a medicinal plant which is widely used to treat several diseases. We have identified the phytosterols in the pericarp, skin and seeds parts of M. charantia fruit via NMR spectroscopy. Multivariate statistical analysis showed a clustering of the metabolic profiles of seeds and pericarp, and their clear separation
- [Novel Sampling Schemes for the Indirect Detection of Ultrawideline 195Pt Solid-State NMR Spectra for the Characterization of Heterogeneous Catalysts](https://www.globalnmr.org/novel-sampling-schemes-for-the-indirect-detection-of-ultrawideline-195pt-solid-state-nmr-spectra-for-the-characterization-of-heterogeneous-catalysts/) - Benjamin Atterberry – @BenjaminAtterb1 The noble metal platinum is widely utilized in numerous catalytic processes. However, the structure of Pt sites in heterogeneous catalysts are often ill-defined. Herein, we introduce a series of solid-state NMR experiments that use indirect detection of a sensitive spy nucleus (1H or 31P) to rapidly acquire 195Pt NMR spectra.
- [New Methods targetting Battery Material Characterization](https://www.globalnmr.org/new-methods-targetting-battery-material-characterization/) - Isha Yadav – @IshaYadav_1809 Battery is efficient and safer energy storage device . We will use advanced NMR instrumentation and pulse sequence (19 F – 7 Li correlation ) to study solid polymer electrolytes to establish ion conductivity – structural relationship , stability- structural relationship and through DNP we can deal with electrode-electrolyte interface.
- [Broadband Cross Polarization to Half-Integer Quadrupolar Nuclei](https://www.globalnmr.org/broadband-cross-polarization-to-half-integer-quadrupolar-nuclei/) - James J. Kimball – @jimmy_kimball97 In this work, we present new research on the successful implementation of the Broadband Adiabatic-Inversion Cross Polarization pulse sequence for the acquisition of Ultra-Wideline NMR spectra of half-integer quadrupolar nuclei using low power pulses. Numerical simulations are used to explore underlying mechanisms and are correlated with experimental results.
- [Mrsimulator: A Python Package for Fast Solid-State NMR Spectral Simulation](https://www.globalnmr.org/mrsimulator-a-python-package-for-fast-solid-state-nmr-spectral-simulation/) - Matthew D. Giammar – @Matth__3w Mrsimulator is an open-source and free Python package for fast computation and analysis of NMR spectra compatible with other modern packages like Scikit-learn, Keras, and nmrglue. Mrsimulator offers least-squares fitting of 1D and 2D spectra out-of-the-box and can run in Jupyter Notebooks. Documentation: https://mrsimulator.readthedocs.io/en/latest/
- [NMR Online - Leave the desktop behind](https://www.globalnmr.org/nmr-online-leave-the-desktop-behind/) - Simon P. Skinner – @nmronline NMR Online is an NMR spectroscopy data analysis platform. It's NMR community-led, web-based, cloud-driven. Built with leading tech, and a test-driven approach. NMR Online – BETA features a CEST workflow to demonstrate how this analysis can be done in under 10 clicks! Please DM for login information.
- [Stable MAS NMR at Ultralow Temperatures from 24 - 100 K](https://www.globalnmr.org/stable-mas-nmr-at-ultralow-temperatures-from-24-100-k/) - Raj Chaklashiya – @RajChaklashiya It is the NMR spectroscopist’s dream to perform Magic-Angle Spinning (MAS) NMR at temperatures below 100 K for significant Boltzmann polarization signal gains. Here we demonstrate this using NMR with stable MAS spinning at 24 – 100 K using a novel helium gas recirculation system developed in collaboration with JEOL.
- [Catch me if you can - new stopped-flow NMR methods](https://www.globalnmr.org/catch-me-if-you-can-new-stopped-flow-nmr-methods-2/) - Ran Wei – @RanWei_NMR A new stopped-flow NMR apparatus was constructed to capture the fleeting information from irreversible chemical reactions at the millisecond timescale. With the aid of this technique, we are able to study short-lived intermediates, and evolving reactions that occur beyond the measurement deadtime of traditional NMR experiments (t1/2 = 45 ms).
- [Characterization of soil organic matter (SOM) using Solid State NMR](https://www.globalnmr.org/characterization-of-soil-organic-matter-som-using-solid-state-nmr/) - Nikita Rao – @raoniki96 Soil is a vital component of our ecosystem and soil organic matter (SOM) is the key to a healthy soil. We aim to improve the sensitivity, resolution and instrumentation of NMR and use the results to study the impact of various environmental and other factors on the soil.
- [Protein Methyl-Side Chain Dynamics via Nanoparticle-Assisted NMR Spin Relaxation](https://www.globalnmr.org/protein-methyl-side-chain-dynamics-via-nanoparticle-assisted-nmr-spin-relaxation/) - Xinyao Xiang – @xxiang2022 The nanoparticle-assisted NMR spin relaxation (NASR) method measures the enhancement in transverse spin relaxation in the presence of slowly tumbling nanoparticles. It uncovers protein internal motions on the previously unobservable nanosecond to microsecond regime. We recently extended our NASR method to methyl-side chains using 2H or 13C spin relaxation.
- [Mere Anarchy is Loosed: Structural Disorder in Cu2Zn1–xCdxSnS4](https://www.globalnmr.org/mere-anarchy-is-loosed-structural-disorder-in-cu2zn1-xcdxsns4/) - Amit Bhattacharya – @AmitB0021 Solid-state NMR spectroscopy is used to delve into the local structural variation in photovoltaic Cu2Zn1–xCdxSnS4 materials and their conversion to a stannite phase upon critical Cd-loading. 113Cd NMR spectroscopy reveals the coexistence of stannite and kesterite. 63Cu NMR data combined with DFT computations resolve the conundrum of Cu/Zn disorder.
- [Case study of a protein-based biopolymer using solid-state NMR](https://www.globalnmr.org/case-study-of-a-protein-based-biopolymer-using-solid-state-nmr/) - Bhargy Sharma – @BhargySharma In our research, we study a protein-based biopolymer - the slime from velvet worms. This slime has unique physico-chemical properties which can inspire novel recyclable sustainable materials. Combining bioinformatics and biophysical tools, we propose the mechanism of structural transitions from viscous crude slime solution to fibers with high tensile stiffness.
- [Electrochemical Complexation of Polyatomic Aluminum Ions to Heterogeneous Organic Electrode Samples Investigated Using Solid-State Dipolar-Mediated NMR Methods](https://www.globalnmr.org/electrochemical-complexation-of-polyatomic-aluminum-ions-to-heterogeneous-organic-electrode-samples-investigated-using-solid-state-dipolar-mediated-nmr-methods/) - Leo W. Gordon – @Leowgordon https://twitter.com/LeoWGordon/status/1554864028702343168?s=20&t=w6CYn9NvW42_bVr3GgCU6Q Rechargeable aluminum-organic batteries consist of Earth-abundant materials with tunable properties. However, due to the complexity of these systems there is no complete, experimentally validated mechanism in the literature. We employ solid-state NMR methodologies to investigate the electrochemical enolization mechanism of quinones, while also elucidating the nature of their electroactive
- [Characterization of phosphorus clusters via multiple quantum solid state NMR](https://www.globalnmr.org/characterization-of-phosphorus-clusters-via-multiple-quantum-solid-state-nmr/) - Lokeswara Rao Potnuru – @lokeswarnmr Nonclassical growth pathways are generally confined to analysis via microscopy and X-Ray techniques due to prenucleation cluster size and stability constraints. Herein, we describe a novel technique for analyzing prenucleation cluster formation via 31P NMR spin counting of vitrified samples, which allows for atomic systems to be analyzed at varying
- [NMR insights into the impact of Al incorporation on the structure and dynamics of β-Li3PS4](https://www.globalnmr.org/nmr-insights-into-the-impact-of-al-incorporation-on-the-structure-and-dynamics-of-β-li3ps4/) - Hongtao Qu – @QuHongtao We investigate the impact of Al incorporation on the structure and dynamics of Al-doped lithium thiophosphates (Li3-3xAlxPS4) based on β-Li3PS4. 27Al and 6Li MAS NMR spectra confirm that Al3+ ions occupy octahedral sites in the structure. Quantitative analyses of 27Al NMR that the maximum Al incorporation is x=0.06 in Li3-3xAlxPS4. NMR
- [Probing the atomic-level structure of LiPON amorphous electrolytes of microbatteries using solid-state NMR](https://www.globalnmr.org/probing-the-atomic-level-structure-of-lipon-amorphous-electrolytes-of-microbatteries-using-solid-state-nmr/) - Racha Bayzou – @RBayzou Amorphous LiPON thin-films are the standard electrolytes for all-solid microbatteries. They are prepared by the radiofrequency sputtering from Li3PO4 targets under a pure N2 atmosphere. In this work, we elucidate the relationships between deposition conditions and local atomic-level structure using 31P, 7Li and 14N solid-state NMR.
- [Resonance with a cause: applying NMR and NQR spectroscopy to inorganic metal bromides](https://www.globalnmr.org/resonance-with-a-cause-applying-nmr-and-nqr-spectroscopy-to-inorganic-metal-bromides/) - Riley W. Hooper – @rileyhooper97 Halogen NMR and NQR spectroscopy is often challenging due to large quadrupole moments for the NMR-active nuclei of Cl, Br, and I. Nevertheless, these nuclei can provide invaluable structural and dynamic information for materials. We have studied two such examples of lead-bromide materials via 79/81Br NMR and NQR spectroscopy.
- [Overhauser Dynamic Nuclear Polarization to study local water dynamics in polymer solution](https://www.globalnmr.org/overhauser-dynamic-nuclear-polarization-to-study-local-water-dynamics-in-polymer-solution/) - Thomas Webber – @ThomasW35463255 Overhauser Dynamic Nuclear Polarization (ODNP) is a novel magnetic resonance tool which combines NMR and EPR to study local (within 1 nm) water dynamics near spin-labeled surfaces. I apply ODNP to study water diffusion in aqueous polymer systems, showing that polymer crowding slows molecular water significantly.
- [Understanding the interfacial region in organic ionic composite materials](https://www.globalnmr.org/understanding-the-interfacial-region-in-organic-ionic-composite-materials/) - Yady Senayda Garcia Castillo – @yadygarcia89 Composites between OIPCs and polymer particles have recently been of interest because they combine the non-flammability, non-volatility, plasticity, electrochemical, and thermal stability of OIPCs, while at the same offering the mechanical stability provided by the polymer. ssNMR is implemented to study the structural changes and ions dynamics and is
- [Revealing the Dehydration/Deuteration Processes at the Liquid-Solid Interface by Nuclear Magnetic Resonance Spectroscopy](https://www.globalnmr.org/revealing-the-dehydration-deuteration-processes-at-the-liquid-solid-interface-by-nuclear-magnetic-resonance-spectroscopy/) - Chuanyu Yan – @yan_chuanyu The liquid-solid interface is of great importance in fundamental and applied research. However, the in-situ characterization of liquid-solid interfaces is very challenging. In this work, we demonstrated that {1H–29Si-}1H multiple-contact cross polarization with indirect detection (MCPi) solid-state nuclear magnetic resonance (ssNMR) spectroscopy is an excellent tool for studying dehydration and deuterium
- [Understanding DNP through the lens of the EPR](https://www.globalnmr.org/understanding-dnp-through-the-lens-of-the-epr/) - Asif Equbal – @asifequbal313 Dynamic nuclear polarization (DNP) is a technique for increasing the sensitivity of NMR by transferring the polarization from electron spins to nuclear spins. DNP has great potential, but experimental efficiencies are still far below the theoretical optimum, for reasons that are not well understood. In this poster, I will present some
- [Attenuation of Double-Quantum Cross-Relaxation in Overhauser DNP](https://www.globalnmr.org/attenuation-of-double-quantum-cross-relaxation-in-overhauser-dnp/) - Ravi Shankar Palani – @rshankarpalani The Overhauser Effect DNP observed in insulating solids doped with BDPA radicals is investigated comprehensively for the role of individual 1H nuclear spins in hyperpolarizing the bulk, prompting us to selectively eliminate the 1H spins experiencing dominant DQ cross-relaxation, thereby obtaining improved bulk enhancements.
- [DNP of high spin radicals with a spin 1/2 sensitizer](https://www.globalnmr.org/dnp-of-high-spin-radicals-with-a-spin-1-2-sensitizer/) - Santiago Bussandri Mattia – @SantiBussandri High-spin paramagnetic systems do not give rise to DNP effects by themselves, but in theory, this can be achieved by mixing these radicals with spin 1/2 radicals. In this work, we seek to demonstrate DNP using a mixture of spin 1/2 and higher spin radicals at high magnetic field.
- [Triggered functional dynamics of AsLOV2 by time-resolved electron paramagnetic resonance at high magnetic fields](https://www.globalnmr.org/triggered-functional-dynamics-of-aslov2-by-time-resolved-electron-paramagnetic-resonance-at-high-magnetic-fields/) - Brad D. Price – @braddprice An in-depth functional understanding of proteins requires a technique for tracking their movement in real time. We present high-field, (tr)EPR ‘filming’ of room-temperature protein motion as progress toward real-time distance tracking in lifelike environments.
- [A New solid-state NMR Homonuclear Correlation Method and its Application for Detecting Nucleotides and Their Hydrogen Bonds in Intact Viral RNA](https://www.globalnmr.org/a-new-solid-state-nmr-homonuclear-correlation-method-and-its-application-for-detecting-nucleotides-and-their-hydrogen-bonds-in-intact-viral-rna-2/) - Orr Simon Lusky – @ItIsLusk We present a new solid state NMR method we developed for studying biological macromolecules called ‘Pulse induced resonance with angular dependent total enhancement’ (PIRATE). We demonstrate a new resonance condition, and the application on finding hydrogen bond patterns in intact viral RNA harvested directly from the MS2 bacteriophage.
- [Structural properties of the SARS-CoV-2 Envelope viroporin](https://www.globalnmr.org/structural-properties-of-the-sars-cov-2-envelope-viroporin/) - Joao Medeiros Silva – @JMSism The Envelope Protein of SARS-CoV-2 forms a viroporin that induces inflammation and acute respiratory symptoms associated with COVID-19. Using ssNMR, we describe the structure and gating mechanisms governing this viroporin. 19F-NMR experiments revealed an aromatic network regulating the channel, which adopts an open-configuration at acidic pH and presence of calcium.
- [DNP-enhanced solid-state NMR spectroscopy of chromatin polymers](https://www.globalnmr.org/dnp-enhanced-solid-state-nmr-spectroscopy-of-chromatin-polymers-2/) - Nesreen Elathram – @NesreenElathram Chromatin is a complex biological polymer that packages DNA and regulates access to the genetic information in eukaryotic cells. Chromatin structural biology is hampered by the size, the heterogeneity and the presence of both dynamic and rigid components in the polymer. Here, we use DNP to enhance the ssNMR sensitivity of
- [Vitamin status assessments by NMR](https://www.globalnmr.org/vitamin-status-assessments-by-nmr/) - Sofia Mariasina – @SMariasina We try to assess vitamin status by 1H NMR using blood and urine samples of healthy volunteers who takes vitamins D, C, B1, B6, B9, or B12 as a supplementation to their diet. Some biomarkers of a person's vitamin status were found, which can be used for personalized vitamin therapy.
- [The RNA-binding preferences of the SARS-CoV-2 Nucleocapsid NTD](https://www.globalnmr.org/the-rna-binding-preferences-of-the-sars-cov-2-nucleocapsid-ntd/) - Sophie Marianne Korn – @Sophie__Korn How the SARS-CoV-2 nucleocapsid protein (N) recognizes specific RNA motifs remains unanswered. We use NMR to analyze the interactions of N’s N-terminal RNA-binding domain with RNA elements in the viral genomic RNA. The domain uses defined sensory residues to read intrinsic signatures of preferred RNA elements from available motifs.
- [Mapping Molecular interactions of G quadruplex structure](https://www.globalnmr.org/mapping-molecular-interactions-of-g-quadruplex-structure/) - Deepraj Negi – @ThevoiceDeepraj G-quadruplexes (G4s) are known to be present in critical regions of the genome and their presence thus implicates them in several crucial biological processes. G4 is modulated by multiple factors, importantly by the primary nucleotides and the nature and concentration of the cation present. By altering the ions, loop length, and
- [Graphite based composites for Photocatalytic Water Splitting](https://www.globalnmr.org/graphite-based-composites-for-photocatalytic-water-splitting-3/) - Mummidivarapu Varkrishna – @VarkrishnaM The concept of photocatalytic water splitting is revolutionary however the applications aren't so feasible to scale up. This research area has largely been dominated by the inorganic materials.However, organic ones are included every now and then. But the extent is less. The exploration and preparation of composites more based on the
- [Combining NMR and Computational Methods to Interrogate Rapamycin’s Mysterious Minor Conformer](https://www.globalnmr.org/combining-nmr-and-computational-methods-to-interrogate-rapamycins-mysterious-minor-conformer/) - Emily Crull - @ECrullPhD Rapamycin is a natural product approved to facilitate organ transplantation and treat cancer. Existing in two interconverting species, the major conformer was shown to be the trans amide, while the minor was assumed to be the cis amide isomer. Using NMR and computational chemistry, we have revised this latter assignment.
- [Understanding Dynamic Exchange using Variable Field NMR](https://www.globalnmr.org/understanding-dynamic-exchange-using-variable-field-nmr/) - Jean-Paul Heeb - @jpheeb We have been able to reliably chemical shift scale NMR spectra from 500 to 50 MHz for small molecule systems undergoing dynamic exchange (atropisomers). Using this, we can observe coalescence at lower temperatures, plot Eyring graphs and estimate activation parameters with smaller uncertainties than VTNMR alone.
- [NMR metabolomics to detect cancer cell](https://www.globalnmr.org/nmr-metabolomics-to-detect-cancer-cell/) - Sofia Mariasina and Kamil Aysin - @SMariasina and @Aysin_Kamil We study new chromosomal rearrangements possibly causing lung cancer. We take human cell lines and reproduce in vitro mutations found in the tumors of cancer patients and test them for malignant transformation. Since cancer cells metabolism differs significantly from normal one we can use NMR metabolomics to
- [The molecular mechanism of vancomycin by ssNMR](https://www.globalnmr.org/the-molecular-mechanism-of-vancomycin-by-ssnmr/) - Shadan Geshani - @ShGeshani Vancomycin is a clinically-used glycopeptide antibiotic, used for the treatment of severe infections. Vancomycin kills bacteria by targeting cell wall precursors in the bacterial membrane, however, resistance mechanisms against this antibiotic have been widely known in pathogenic species. Molecular details of vancomycin’s action could only be studied in the absence of
- ["Dark" phosphate no longer dark?](https://www.globalnmr.org/dark-phosphate-no-longer-dark/) - Jiaqi Lu - @Jiaqi_Lu22 Our research has unveiled the existence of hidden phosphate clusters, eluding spectroscopic detection. By manipulating solution conditions, notably pH, we expose their intricate behavior. Employing the power of chemical exchange saturation transfer, we discover new spectroscopic features, and provide further evidence for clustering. These results are important for studying phosphate function
- [NMR metabolomics multi-tissue study of the chronic low-dose exposure to a cocktail of Persistent Organic Pollutants](https://www.globalnmr.org/nmr-metabolomics-multi-tissue-study-of-the-chronic-low-dose-exposure-to-a-cocktail-of-persistent-organic-pollutants/) - Covadonga Lucas-Torres - @covalucas POPs deserve a particular attention among the chemical pollutants constituting the human exposome, since due to their lipophilic properties and resistance regarding the xenobiotic metabolism, they can bio-accumulate for long periods of time in adipose tissues. This innovative untargeted metabolomics study aims investigating the low-dose and chronic internal exposure to a
- [Hunting evidence of aggregation in ADP and the influence of ion binding](https://www.globalnmr.org/hunting-evidence-of-aggregation-in-adp-and-the-influence-of-ion-binding/) - Kelsey Marr - @kelsey_marr Magnesium is the most abundant divalent cation in the cell and essential to nearly every biochemical reaction involving adenosine triphosphate and its lower energy counterpart, adenosine diphosphate. This work has focused on using 31P and 1H NMR as a tool to understand chemical and molecular interactions between ADP and Mg for
- [simpleNMR: A tool for small molecule assignment](https://www.globalnmr.org/simplenmr-a-tool-for-small-molecule-assignment/) - Eric Hughes - @EricHughesABC simpleNMR is a python program that helps students and researchers to analyze NMR data for small molecule structure analysis. It uses an interactive graphical interface to represent the NMR information (HSQC, HMBC, COSY, integrals) over an image of the proposed molecular structure.
- [NMR spectroscopy in the light of supercritical fluid technologies](https://www.globalnmr.org/nmr-spectroscopy-in-the-light-of-supercritical-fluid-technologies/) - Konstantin Belov - @SCFsci Determination of the predominant conformation of small molecules of drug in solution is one of the fundamental tasks of modern pharmaceutical and physical chemistry. Our research group "Fluid State NMR" has proposed a number of technical and methodological ways to solve this problem in the supercritical fluid environment.
- [Chemical profiling of craft beers via NMR spectroscopy](https://www.globalnmr.org/chemical-profiling-of-craft-beers-via-nmr-spectroscopy/) - Plamen Chorbadzhiev - @NMR_P_Ch_0359 Craft beer have been gaining popularity for the past years, yet their chemical profile is poorly studied. 1H NMR metabolomics is used to determine their main components, as well as to distinguish four styles of beer – lager, pale ale, Indian pale ale and stout.
- [Deuterium Relaxation as a Probe to investigate Conformational Analysis of Beta-lactoglobulin (β-lg)](https://www.globalnmr.org/deuterium-relaxation-as-a-probe-to-investigate-conformational-analysis-of-beta-lactoglobulin-β-lg/) - Sakshi Bhagat - @sakszi Being the most dynamic component of majority of biological processes solvent plays a crucial role in changing the protein's conformation in the system. The structural evolution of protein in various media, such as co-solvents, electrolytes, and others indicates existence of various intra- and intermolecular interactions that are responsible for maintaining protein
- [Exploring the Effect of Aerogel on Mefenamic Acid Structure and Properties](https://www.globalnmr.org/exploring-the-effect-of-aerogel-on-mefenamic-acid-structure-and-properties/) - Valentina Sobornova - @VSobornova7121 https://twitter.com/VSobornova7121/status/1681239368332132353?s=20 The effect of mefenamic acid on the physicochemical and sorption properties of aerogel was studied. 1H and 13C MAS, T1-T2 RRCOSY and 1H-1H NOESY NMR experiments were carried out to study the conformational state of mefenamic acid and its effect on the aerogel structure. The results show that the group
- [Partitioning of small molecules in biomolecular condensates](https://www.globalnmr.org/partitioning-of-small-molecules-in-biomolecular-condensates/) - Julie Maibøll Buhl - @ll_buhl95024 The environment of biomolecular condensates, formed by LLPS, can be investigated using determined partitioning coefficients from a wide range of molecules. The time-zero 1H-13C HSQC was proposed and tested on a model system, where repetitions of the pulse sequence allows for correction of signal attenuation leading to precise quantification.
- [Electrophoretic NMR Reveals Migrating Solvation Structures in Li-ion Battery Electrolytes](https://www.globalnmr.org/electrophoretic-nmr-reveals-migrating-solvation-structures-in-li-ion-battery-electrolytes/) - David Halat - @davidhalat We report 1H, 19F, and 7Li electrophoretic NMR (eNMR) measurements, which directly quantify ion and solvent motion under an electric field, to reveal solvent motion driven by cation–solvent coordination in Li-ion battery electrolytes. We further corroborate molecular dynamics solvation motifs by rationalizing concentration-dependent 1H NMR shifts through DFT calculations.
- [The Search for a Universal qNMR Standard](https://www.globalnmr.org/the-search-for-a-universal-qnmr-standard/) - Jared Scott Wood - @jaredscottwood Quantitative NMR (qNMR) is a robust technique used in a variety of chemical applications due to its numerous analytical advantages. We report a selectively-tunable standard for 1H/19F quantitation and its vast potential in qNMR analyses.
- [High-pressure, high-temperature MAS NMR for catalysis science](https://www.globalnmr.org/high-pressure-high-temperature-mas-nmr-for-catalysis-science/) - Nicholas Jaegers - @njaegers Accurate descriptions of chemical interactions proceeding on catalytic surfaces necessitate characterization under conditions relevant to catalysis to avoid challenges imposed by environment-dependent catalyst properties. As a non-destructive tool, NMR is well-suited to study chemical interactions in catalysis; we describe methods of MAS NMR for systems at high pressure and temperature.
- [17O nuclear spin relaxation and its dependence on concentrated electrolyte system](https://www.globalnmr.org/17o-nuclear-spin-relaxation-and-its-dependence-on-concentrated-electrolyte-system/) - Chengtong Zhang - @zhang_chengtong The effects of different ion compositions and concentrations on the 17O relaxation time were investigated and some principles of ion-water interactions were deduced. Notably, we find that the water diffusion and solution viscosity correlate with 17O relaxation rate of water when different electrolytes were dissolved in D2O.
- [NMR spectroscopy -Introduction](https://www.globalnmr.org/nmr-spectroscopy-introduction/) - Zamir Shekh - @ProfZamirShekh Nuclear magnetic resonance, or NMR, is a physical phenomenon that occurs when atomic nuclei are exposed to a specific frequency of electromagnetic radiation and a magnetic energy level resonance transition. One can obtain the NMR spectrum by identifying the absorption signals. It helps to investigate the architectures of molecules quantitatively based
- [The power of 19F-NMR: peptide-membrane binding is not that basic!](https://www.globalnmr.org/the-power-of-19f-nmr-peptide-membrane-binding-is-not-that-basic/) - Tran Thanh Tam Pham - @tammyphamily My research focuses on a hormone, Apelin, important in forming new blood vessels and progressing chronic illnesses. It is not uncommon for peptides like Apelin to bind membrane before receptor-binding. Using 19F-Nuclear Magnetic Resonance, I characterize this binding suggesting a mechanism for Apelin that highlights membrane role in therapeutic
- [Baseline Correction in NMR Spectroscopy](https://www.globalnmr.org/baseline-correction-in-nmr-spectroscopy/) - Ruoru Ma - @ruoruma In NMR, the baseline distortion usually appears as a curve displaced from the ideal flat line at Zero intensity. Corrections of these distortions is a necessary step in NMR spectra data processing to ensure the peak assignment as well as concentration prediction. The automatic baseline distortion correction method was reviewed.
- [Design of a probe at 60MHz](https://www.globalnmr.org/design-of-a-probe-at-60mhz/) - Baudouin DILLMANN - @dillmann_bd The development of low field NMR has led to significant advancements in scientific research. Frugale, although not low-cost, offers sufficient performance for various applications. These scientific instruments play a crucial role in physics education, providing hands-on experience. Moreover, they are indispensable for scientific progress, facilitating breakthroughs across diverse disciplines.
- [Investigation of Intrinsic Linewidths in NV-detected 13C NMR at 4.2 Tesla](https://www.globalnmr.org/investigation-of-intrinsic-linewidths-in-nv-detected-13c-nmr-at-4-2-tesla/) - Yuhang Ren - @yuhangre The nitrogen-vacancy (NV) center in diamond has enabled widespread study of nanoscale NMR. We present a 13C NV-detected NMR at 4.2 Tesla and show that the method can capture the intrinsic NMR spectrum. This work demonstrates a clear path to high resolution NV-detected NMR at high magnetic fields.
- [Testing limits of homonuclear decoupling at fast MAS](https://www.globalnmr.org/testing-limits-of-homonuclear-decoupling-at-fast-mas/) - Mrudula Nikam - @mrudula_nikam Proton is a preferred nucleus for detection, due to its higher gyromagnetic ratio. 1H-1H dipolar couplings are very strong due to the same reason. It causes broad peaks and reduced coherence lifetimes, even under very fast MAS frequencies (>60 kHz). A combination of fast MAS and pulsed homonuclear decoupling sequences can
- [DNP in Multiradicals with Sub-Nanometer Electron-Electron Distances](https://www.globalnmr.org/dnp-in-multiradicals-with-sub-nanometer-electron-electron-distances/) - Raj Chaklashiya - @RajChaklashiya Multielectron Dynamic Nuclear Polarization (ME-DNP) is proposed to be a promising mechanism to achieve NMR signal enhancements due to its low microwave power requirement and scalability to high magnetic field. Here we explore experimentally and theoretically how to achieve this using a designed multielectron geometry of spatially proximal narrow-line radicals.
- [Solid-state NMR revealed peculiar phosphonate in velvet worm slime](https://www.globalnmr.org/solid-state-nmr-revealed-peculiar-phosphonate-in-velvet-worm-slime/) - Alexandre Poulhazan - @AlexPoulhazan Velvet worms are fascinating animals that have a peculiar way to hunt. They eject a translucent liquid, the slime, that quickly forms sticky fibers trapping their preys. In addition to exciting recyclability of this natural glue, this slime has been characterized here by MAS-DNP and NMR, detecting unprecedented phosphonate-rich molecules.
- [Chemical Shift Imaging NMR for Probing Bacterial-Mammalian Crosstalk in the Human Large Intestine](https://www.globalnmr.org/chemical-shift-imaging-nmr-for-probing-bacterial-mammalian-crosstalk-in-the-human-large-intestine/) - Trey Koev - @TTKoev Chemical shift imaging NMR allows us to exploit a naturally occurring gradient of commensal bacteria, mucosa and large intestinal colonocytes. Probing the metabolic crosstalk between bacteria and colonocytes in healthy and diseases (cancer) cell set-ups allows us to probe differences in the cell-cell communication on a molecular level, potentially enabling the
- [Nuclear Magnetic Resonance spectroscopy technique for Identification of Designer Drugs](https://www.globalnmr.org/nuclear-magnetic-resonance-spectroscopy-technique-for-identification-of-designer-drugs/) - Annwesha Mazumdar - @Annwesha9 It’s a challenging task to detect the metabolites of designer drugs in the body. NMR spectroscopy is one of the validating techniques for its utility of metabolic fingerprinting of various designer drugs and has opened a new horizon in forensics. This paper highlights the recent developments of Nuclear Magnetic Resonance spectroscopy
- [Off-the-Shelf Gd(NO3)3 as an Efficient High-Spin Metal Ion Polarizing Agent for Magic Angle Spinning Dynamic Nuclear Polarisation](https://www.globalnmr.org/off-the-shelf-gdno33-as-an-efficient-high-spin-metal-ion-polarizing-agent-for-magic-angle-spinning-dynamic-nuclear-polarisation/) - Daniel Cheney - @DanielCheney14 Paramagnetic metal ion complexes have been demonstrated as an alternative to traditionally-used biradical polarising agents for DNP, which are typically not commercially available. Based on this, we have introduced Gd(NO3)3 as an easily accessible and inexpensive “off-the-shelf” polarising agent, providing significant sensitivity enhancements for 13C and 15N.
- [Minimizing the Perturbation of the Applied Magnetic Field by Optimizing Solid-State NMR Probe Structures](https://www.globalnmr.org/minimizing-the-perturbation-of-the-applied-magnetic-field-by-optimizing-solid-state-nmr-probe-structures/) - Jasmin Schoenzart - @SchoenzartJas In this work we present ways to minimize the perturbation of the applied magnetic field by optimizing solid-state NMR probe structures. This is achieved by a combination of simulations and experiments, which take susceptibilities of all parts in the NMR probe into account to then study the net effect upon the
- [Probing NV and SiV charge state dynamics using high-voltage nanosecond pulse and photoluminescence spectral analysis](https://www.globalnmr.org/probing-nv-and-siv-charge-state-dynamics-using-high-voltage-nanosecond-pulse-and-photoluminescence-spectral-analysis/) - Artur Pambukhchyan - @APambukhch86933 Nitrogen-vacancy (NV) and silicon-vacancy (SiV) color defects in diamond carry multiple charge states that possess various electronic, optical and spin properties important for quantum technology. We demonstrate that high-voltage pulses shift chemical potential and convert the charge states of NV and SiV centers with the transition rates of ∼ MHz.
- [Metal-Ion Dynamic Nuclear Polarization NMR – A Novel Tool for Studying MOF-based Materials](https://www.globalnmr.org/metal-ion-dynamic-nuclear-polarization-nmr-a-novel-tool-for-studying-mof-based-materials/) - Ilia B. Moroz - @IliaMoroz92 Host-guest interactions in MOFs are key to their performance in various applications. Solid-state NMR can probe these interactions, however, with limited sensitivity. I will demonstrate how endogenous metal-ion DNP can tackle this challenge, keeping MOF pores empty for guests, and discuss the effect of MOFs mobility and molecular O2 on
- [Design and performances of a Tabletop DNP Polarizer : Towards recyclable hyperpolarization](https://www.globalnmr.org/design-and-performances-of-a-tabletop-dnp-polarizer-towards-recyclable-hyperpolarization/) - Charlotte Bocquelet - @Charlotte_Boc Dissolution Dynamic Nuclear Polarization provides a 10'000-fold gain in sensitivity but is incompatible with multi-scan experiments. Our ambition is to turn d-DNP into a new version widely compatible with NMR spectroscopy by replenishing hyperpolarization with a compact instrumentation for melt-DNP. Here I present the performances of the 1T polarizer using water-soluble
- [NMRduino: a modular, open-source sub-MHz MR platform](https://www.globalnmr.org/nmrduino-a-modular-open-source-sub-mhz-mr-platform/) - Michael Tayler - @NMRduino / @mcdtayler NMRduino is a sub-MHz NMR spectrometer designed unsparingly for minimum complexity, providing low-entry-barrier-NMR for beginners and those who wish to build custom hardware. Utility ranges from exploration of basic NMR concepts such as phase cycling and coherence selection to advanced experimental control including low-frequency, low-field parahydrogen-induced hyperpolarization and spin
- [Structural Elucidation and Remodeling of Fungal Cell Wall by Solid-state NMR](https://www.globalnmr.org/structural-elucidation-and-remodeling-of-fungal-cell-wall-by-solid-state-nmr/) - Isha Gautam Understanding cell wall architecture and adaptation mechanism is essential for antifungal drug efficacies. The cell wall of Aspergillus fumigatus is characterized using solid-state NMR (ssNMR) divulged rigid core of chitin, β-1,3-glucan and α-1,3-glucan. Mobile domains contain galactoproteins and α-1,3-glucan. Hydrophobic and stiff cell walls were exploited in response to antifungals.
- [Probing the dynamics of YadA autotransporter in microcrystals and outer membranes hints at requirements for beta-barrel membrane insertion](https://www.globalnmr.org/probing-the-dynamics-of-yada-autotransporter-in-microcrystals-and-outer-membranes-hints-at-requirements-for-beta-barrel-membrane-insertion/) - Jayasubba Reddy Yarava - @JYarava Most types of cells are protected and functionalized by a dense surface layer of glycans, proteoglycans, and glycolipids. This surface represents an under-explored space in structural biology that is almost impossible to recreate in vitro. Here, a realistic picture of YadA dynamics in asymmetric outer membrane environment was investigated using
- [Yesterday's Software for Tomorrow's Solutions!](https://www.globalnmr.org/yesterdays-software-for-tomorrows-solutions/) - Simon P. Skinner - @nmronline Host-guest interactions in MOFs are key to their performance in various applications. Solid-state NMR can probe these interactions, however, with limited sensitivity. I will demonstrate how endogenous metal-ion DNP can tackle this challenge, keeping MOF pores empty for guests, and discuss the effect of MOFs mobility and molecular O2 on
- [Study of phosphorus clusters in tau fragment fibrils via multiple quantum solid-state NMR under DNP](https://www.globalnmr.org/study-of-phosphorus-clusters-in-tau-fragment-fibrils-via-multiple-quantum-solid-state-nmr-under-dnp/) - Lokeswara Rao - @lokeswarnmr Hyperphosphorylation of the protein tau is a characteristic of neurodegenerative diseases, yet its role is not entirely clear in promoting the tau aggregation propensity. Multiple quantum spin counting experiments were carried out to probe the phosphate species clustering and beta-sheet organization in the fibrils of phosphorylated tau fragments.
- [Altering a protein’s conformational space differentially regulates the host signalling pathway](https://www.globalnmr.org/altering-a-proteins-conformational-space-differentially-regulates-the-host-signalling-pathway/) - Apurva phale - @ApurvaPhale Viruses mimic host proteins to evade their immune response. A few baculoviruses do this by mimicking a widely present protein, ubiquitin. Interestingly, this viral protein can differentially regulate the forward and reverse pathways, not by changing the interaction interface but by modulating the protein's conformational space as observed by eCPMG-NMR.
- [Conformational Plasticity of Parallel G-quadruplex – Implications on Duplex-Quadruplex Motifs](https://www.globalnmr.org/conformational-plasticity-of-parallel-g-quadruplex-implications-on-duplex-quadruplex-motifs/) - Rajesh Kumar Reddy Sannapureddi - @RR_Sannapureddi Parallel G-quadruplexes formed by guanine rich sequences are ubiquitously formed in promoter, telomere regions. Structural and dynamic features associated with them is presented in details from structure survey, solution state NMR studies and MD simulations. Impact of covalently attached duplex on parallel quadruplex discerned from NMR studies are presented.
- [NMR experiments to study inhibition of enzymes that confer bacterial resistance](https://www.globalnmr.org/nmr-experiments-to-study-inhibition-of-enzymes-that-confer-bacterial-resistance/) - Yara Lins Rocha - @YaraLRocha Enzymes belonging to the Carbapenem-Hydrolyzing Class D β-lactamases (CHDL's) confer bacterial resistance to β-lactam antibiotics and are often associated with outbreaks involving the pathogenic bacteria Acinetobacter baumannii. We report the inhibition of CHDL OXA-143 by the reaction product with meropenem, a carbapenem antibiotic, in addition to describing its effect on
- [Solid-state NMR Application in Lithium Polymer Batteries](https://www.globalnmr.org/solid-state-nmr-application-in-lithium-polymer-batteries/) - Vestince Balidi Mbayachi - @vestince NMR is an exceptional and a practical advanced diagnostic technique for studying energy storage materials. Its accuracy and high resolution make NMR essential for investigating the phase structure and ion mobility of batteries. My presentation focuses on ex-situ characterization of polymer electrolyte in lithium batteries using solid-state NMR.
- [Understanding the Stages of Lithium Ion Intercalation in Graphite Electrode in Lithium-Ion Batteries (LIBs) using NMR Spectroscopy](https://www.globalnmr.org/understanding-the-stages-of-lithium-ion-intercalation-in-graphite-electrode-in-lithium-ion-batteries-libs-using-nmr-spectroscopy/) - Maria George - @Maria_Shebin 7Li MAS-NMR is used to characterise the stages of lithiation in graphite electrode in LIBs. Results are paired with XRD spectra of each stage to understand the stoichiometry of lithiation. Deeper understanding of the lithiation mechanism combined with lithium ion diffusion studies will be used to improve electrode performance.
- [Operando magnetic resonance spectroscopy in sodium ion batteries](https://www.globalnmr.org/operando-magnetic-resonance-spectroscopy-in-sodium-ion-batteries/) - Isuru Eranda Gunathilaka Adikari Mudiyanselage - @IsuruGunathila5 Sodium-ion batteries are emerging as a viable alternative to lithium battery technology. Our current project uses operando NMR techniques to study internal chemical changes of certain sodium battery systems, investigating the effect of a small amount of water in an ionic liquid electrolyte on the growth of microstructural
- [Towards Pulsed DNP at 100 Tesla](https://www.globalnmr.org/towards-pulsed-dnp-at-100-tesla/) - Alexander Barnes - @MagnetXander I have a dream. I dream of hundreds and thousands of 100 Tesla Pulsed Dynamic Nuclear Polarization NMR spectrometers sitting on bench-tops and equipped with magic angle spinning spheres spinning a million times a second. To make this dream a reality, talented, ambitious, and dedicated scientists at the ETH Zurich are
- [Probing Multidimensional Metal Halides at the X-site using 79/81Br NMR, NQR, and DFT](https://www.globalnmr.org/probing-multidimensional-metal-halides-at-the-x-site-using-79-81br-nmr-nqr-and-dft/) - Riley Hooper - @RileyHooper97 Metal halide materials offer optoelectronic tunability through compositional variation but feature complicated phase behaviour and dynamic properties, with the halide site being integral to such behaviour. We use bromine NMR, NQR, and DFT to study a series of cesium lead bromides and extend these insights to the analogous Cl/I materials.
- [NOESY Analysis of Choline Chloride-Based Deep Eutectic Solvents](https://www.globalnmr.org/noesy-analysis-of-choline-chloride-based-deep-eutectic-solvents/) - Sarah Anderson - @sanderson9135 The initial goal of this research was to reproduce a NMR study by Delso et al. which evidenced the existence of a hydrogen bonding network. Each solvent contained choline-chloride, a hydrogen bond acceptor, and water. Previous studies provided a qualitative analysis, evidenced by the Nuclear Overhauser Effect. Through the analysis of
- [Improving XiX DNP with optimal control](https://www.globalnmr.org/improving-xix-dnp-with-optimal-control/) - Shebha Anandhi Jegadeesan - @AnandhiJ61993 We use quantum optimal control algorithm to improve XiX DNP. The optimized DNP sequences with initial pulse lengths of 12 and 20 ns gave enhancements 2.4 and 1.6 times greater than XiX DNP, respectively. The challenges and anomaly between the numerical simulations and experiments will be addressed in the poster.
- [Imaging and spectroscopic applications in cancer research](https://www.globalnmr.org/imaging-and-spectroscopic-applications-in-cancer-research/) - Madhu Basetti - @mbasetti We are an imaging core group working in cancer research with preclinical imaging modalities for early detection and prognosis of cancer.
- [2D EXSY NMR and molecular dynamics (MD) simulations of anions of an RTIL (BMIM+-TFSI-)](https://www.globalnmr.org/2d-exsy-nmr-and-molecular-dynamics-md-simulations-of-anions-of-an-rtil-bmim-tfsi/) - Jinlei Cui – @cui_jinlei 2D EXSY NMR and molecular dynamics (MD) simulations are applied to investigate the diffusivity of anions of an RTIL (BMIM+–TFSI–), dissolved in five different organic solvents, in the micropores of activated carbon. The comparisons of ion diffusivities between the experiments and the MD simulations suggest the need to consider also the
- [Dynamic nuclear polarization by two-pulse phase modulation](https://www.globalnmr.org/dynamic-nuclear-polarization-by-two-pulse-phase-modulation/) - Venkata SubbaRao Redrouthu - @rvsubbarao The coherent transfer of electron spin polarization to nuclei by means of a microwave pulse sequence is a promising new approach to enhancing the sensitivity of solid-state nuclear magnetic resonance (NMR). The development of pulse sequences for dynamic nuclear polarization (DNP) of bulk nuclei is far from complete, as is
- [DOSY automation](https://www.globalnmr.org/dosy-automation/) - Adolfo Botana - @botana Diffusion-Ordered SpectroscopY is an NMR method that requires performing a number of steps to acquire a good quality dataset. Here we demonstrate an approach to automatically setup the experiment parameters by prediction the diffusion behaviour using the SEGWE equation and automatically evaluating the presence of convection.
- [Does Duplex Impact Quadruplex: Characterization using NMR and MD Simulations](https://www.globalnmr.org/does-duplex-impact-quadruplex-characterization-using-nmr-and-md-simulations/) - Rajesh Kumar Reddy Sannapureddi – @RR_Sannapureddi So far G-quadruplexes (G4) were studied individually, structural characteristics of G4s in presence of duplex is not well characterized. G4’s with duplex on 5'/3' are designed to mimic genome. Here, we present atomistic characterization G4 and impact of 5’/3’ duplex and linker length using NMR and molecular dynamic (MD)
- [DNP and Electron Paramagnetic Resonance (EPR) of Substitutional Nitrogen in Diamond at 7 and 14 T](https://www.globalnmr.org/dnp-and-electron-paramagnetic-resonance-epr-of-substitutional-nitrogen-in-diamond-at-7-and-14-t/) - Amit Israelstam, Eyal Laster, Orit Nir-Arad - @DNP_EPR EPR and DNP-enhanced 13C NMR measurements on our home-built dual DNP/EPR spectrometer reveal unknown properties of substitutional nitrogen centers in diamond, which are used to interpret their DNP spectra. High field EPR data is shown indispensable for both diamond defect spin system characterization and DNP spectral analysis.
- [Conformational equilibria of the Mg2+-channel CorA](https://www.globalnmr.org/conformational-equilibria-of-the-mg2-channel-cora/) - Tobias Schubeis – @TSchubeis The CorA channel is the major Mg2+-influx pathway in prokaryotes. The mechanistic details of the channel gating and the transport of the metal ions are still not entirely understood. Here we investigate the dynamics of CorA in DMPC lipid bilayers with 1H-detected solid-state NMR at 100 kHz MAS.
- [Determination of the predominant conformation of Arbidol solvates in scCO2 by NMR](https://www.globalnmr.org/determination-of-the-predominant-conformation-of-arbidol-solvates-in-scco2-by-nmr/) - Eventova Varvara - @evarvara24 Crystalline forms of medicinal compounds in the form of crystalline solvates have increased solubility in water and can be used to improve therapeutic properties. When obtaining solvates, the choice of solvent is important. In this work, the predominant conformations of arbidol in scCO2+2% DMSO-d6 were determined by NMR and X-Ray methods.
- [Investigating the Surface Adsorption Dynamics of Lithium Ions at the Anode-Electrolyte Interface using Nuclear Magnetic Resonance Spectroscopy](https://www.globalnmr.org/investigating-the-surface-adsorption-dynamics-of-lithium-ions-at-the-anode-electrolyte-interface-using-nuclear-magnetic-resonance-spectroscopy/) - Shakked Schwartz - @ShakkedSchwartz Efficient cationic transport at the anode-electrolyte interface is crucial for Li-ion battery performance. Directly observing this interface and surface-adsorbed Li-ions is a great challenge, which we address by implementing Lithium – Dark-State Exchange Saturation Transfer, enabling the elucidation of the surface adsorption process and its correlation with the corresponding surface chemistry.
- [Using Machine Learning to Aid in NMR Crystallographic Refienements of Siliceous Zeolites](https://www.globalnmr.org/using-machine-learning-to-aid-in-nmr-crystallographic-refienements-of-siliceous-zeolites/) - Maxwell Venetos - @MaxwellVenetos By combining Si-29 2D J spectra with equivariant graph neural networks, we have developed a rapid structure refinement strategy for crystalline solids. We demonstrate the use of this strategy with the refinement of siliceous zeolite ZSM-12.
- [Investigating rare earth doping in a halide perovskite using solid-state NMR](https://www.globalnmr.org/investigating-rare-earth-doping-in-a-halide-perovskite-using-solid-state-nmr/) - Thiago Rubio - @thi_53 Ytterbium-doped halide perovskites are known to display the quantum cutting effect: one high-energy photon is converted into two low-energy photons. Dry mechanosynthesis, a simple, yet powerful method, was used to make the chloride perovskites, and NMR spectroscopy was used to analyze the effects of the doping in the perovskite structure.
- [First 125Te MAS NMR of tellurium halide perovskites](https://www.globalnmr.org/first-125te-mas-nmr-of-tellurium-halide-perovskites/) - Dominik J. Kubicki - @DominikJKubicki We developed 125Te MAS NMR of A2TeX6 compounds, where A = Cs, MA, and X = I, Br, Cl. In addition to exploring the chemical shift range, we observed a range of fascinating spin physics phenomena and determined how to use them to study dynamic processes.
- [Probing Spin-Photon Systems with Double Split-Ring Surface Resonator at 4.2 T and 115 GHz](https://www.globalnmr.org/probing-spin-photon-systems-with-double-split-ring-surface-resonator-at-4-2-t-and-115-ghz/) - Michael Coumans - @Mike_coumans13 Biochemical structures and 2-dimensional materials are not easily studied using Electron Paramagnetic Resonance at high magnetic fields using conventional resonators. Surface resonators, like our Double Split-Ring Resonator for 115 GHz, improve the microwave coupling by up to 80X, providing scientists the capability to study these materials with ~ns temporal resolution!
- [Comparative and Comprehensive Study of Two Enantiomer Ofloxacin and Levofloxacin by NMR Crystallography](https://www.globalnmr.org/comparative-and-comprehensive-study-of-two-enantiomer-ofloxacin-and-levofloxacin-by-nmr-crystallography/) - Manasi Ghosh - @ManasiGhosh20 The atomic-level structure and dynamics of two enantiomers, ofloxacin and levofloxacin, were studied through various solid-state NMR techniques. The investigation involved measuring the principal components of the chemical shift anisotropy (CSA) tensor, spatial proximity of 1H and 13C nuclei, and site-specific 13C spin-lattice relaxation time. Additionally, the correlation between biological activity
- [Imaging local diffusion in microstructures using NV-based pulsed field gradient NMR](https://www.globalnmr.org/imaging-local-diffusion-in-microstructures-using-nv-based-pulsed-field-gradient-nmr/) - Robin D. Allert - @robinallert Understanding diffusion in microstructures is crucial in many scientific fields. Here, we introduce nitrogen-vacancy (NV) center-based nuclear magnetic resonance (NMR) spectroscopy as a powerful tool to probe diffusion. We combined pulsed gradient spin echo (PGSE) with NV-NMR spectroscopy, allowing local quantification of the anisotropic molecular diffusion and flow within microstructures.
- [Homemade tabletop MR microscopy](https://www.globalnmr.org/homemade-tabletop-mr-microscopy/) - Ryo Yashiro - @yashiro_ld This presentation will describe the development of a home-made MR microscope. This MR microscope is currently under development and you can check the development and assembly process in the following tag(#HomeMadeMRI). Stay tuned!
- [Ultralow-field nuclear magnetic resonance for direct nondestructive observation of electrolyte composition in batteries](https://www.globalnmr.org/ultralow-field-nuclear-magnetic-resonance-for-direct-nondestructive-observation-of-electrolyte-composition-in-batteries/) - Roman Picazo-Frutos - @PicazoFrutosN Rechargeable batteries represent a key transformative technology for electric vehicles, portable electronics, and renewable energy. Despite enormous developments in battery research, there are few nondestructive diagnostic techniques compatible with realistic commercial-type cell enclosures. Many battery failures result from the loss or chemical degradation of electrolyte. Here we show measurements that allow
- [Sensitivity enhancement by theoretical optimization of Rydberg sensor](https://www.globalnmr.org/sensitivity-enhancement-by-theoretical-optimization-of-rydberg-sensor/) - Samaneh Birzhandi Rydberg sensors are developed based on their high sensitivity and ability to track the field frequency. Based on the fact that low field measurement is favorable to open up more applications, we offer a method to increase both the resolution and accuracy of these devices. Two detuned resonances are measured and the difference
- [How Do We Teach Nuclear Magnetic Resonance?](https://www.globalnmr.org/how-do-we-teach-nuclear-magnetic-resonance/) - Scott Carnahan - @scarnaha_smumn I wish to start a conversation on how NMR is taught. I'll discuss how we approach education of NMR at my University, and solicit input from the community on how NMR is taught elsewhere. As NMR is a significantly important technique, how we teach our students NMR is likewise vital.
- [Spin-Rotation Relaxation: Experiment/Computation](https://www.globalnmr.org/spin-rotation-relaxation-experiment-computation/) - Alexej Jerschow - @ajerschow We discuss here several situations where effective SR relaxation is observed experimentally, and aim to model these relaxation interactions using MD simulations and ab initio calculations. We show examples of where SR becomes a dominant relaxation contribution in the study of nuclear spin singlet order, and examine in particular the situation
- [Fluorine-19 Decoupling in Solid-state NMR](https://www.globalnmr.org/fluorine-19-decoupling-in-solid-state-nmr/) - Zeba Qadri - @ZebaQadri92778 Fluorine-19 solid-state NMR offers significant advantages in pharmaceutical and material studies, providing atomic-level insights into structure and dynamics due to its high sensitivity and abundance. Despite its potential, F-19 decoupling remains challenging due to high chemical shift anisotropy. This presentation would bring forth the issues associated with f-19 decoupling while applying
- [Optimal control pulses for the 1.2-GHz (28.2-T) NMR spectrometers](https://www.globalnmr.org/optimal-control-pulses-for-the-1-2-ghz-28-2-t-nmr-spectrometers/) - David Joseph - @DaJo_1729 In this work we overcome the high-power demands by designing optimal control (OC) pulses with up to 20 times lower power requirements than currently necessary at a 1.2-GHz spectrometer. We show that multidimensional biomolecular NMR experiments constructed using these OC pulses can bestow improvement in the S/N ratio of up to
- [Optimal Control Pulse (OPTIANS) for Optimal Polarization Transfer with Anisotropic Nuclear Spin Interactions](https://www.globalnmr.org/optimal-control-pulse-optians-for-optimal-polarization-transfer-with-anisotropic-nuclear-spin-interactions/) - Shovik Ray - @ray_shovik Cross-polarization (CP) is an indispensable part of solid-state nuclear magnetic resonance (NMR) spectroscopy to enhance sensitivity and extract structural information. However, the most common CP experiments are susceptible to anisotropic interactions (CSA and QC). A new OC pulse, OPTIANS will be presented which shows 50% better 19F-7Li/23Na PT efficiency compared to
- [Elucidation of Bicalutamide Conformers in DMSO-d6: A Combined NMR and Computational Study](https://www.globalnmr.org/elucidation-of-bicalutamide-conformers-in-dmso-d6-a-combined-nmr-and-computational-study/) - Anna Mololina - @Anikkks Our research addresses the challenges posed by polymorphism in pharmaceuticals, focusing on bicalutamide, a treatment for prostate cancer. Using NOESY spectroscopy and computational methods, we analyzed the spatial structure of bicalutamide in DMSO-d6, providing detailed insights into its conformational behavior.
- [Spin now, Think later: Understanding relaxation rates of nuclear spins in electrolytes from spin and molecular dynamics simulations](https://www.globalnmr.org/spin-now-think-later-understanding-relaxation-rates-of-nuclear-spins-in-electrolytes-from-spin-and-molecular-dynamics-simulations/) - Florin Teleanu - @teleanuflorin One way to investigate batteries's health is by analyzing the state of its electrolytes. Here, we develop a computational methodology to predict magnetization lifetimes in multi-spin systems like NaBF4 electrolyte through a combination of molecular and spin dynamics simulations.
- [X-band single chip integrated pulsed electron spin resonance microsystem](https://www.globalnmr.org/x-band-single-chip-integrated-pulsed-electron-spin-resonance-microsystem/) - Reza Farsi, Nergiz Sahin Solmaz, Giovanni Boero - @lmis1_epfl @NergizSahin We report on the design of a single-chip X-band pulsed ESR detector (0.7 mm²), and results of single pulse, Hahn echo, two echoes, Carr-Purcell, and inversion recovery echo measurements at room temperature. We measured 8x10⁷ spins/Hz^(1/2) spin sensitivity on a 0.1 nL sensitive volume, with
- [Switching of the partially negative line effect of orthohydrogen via solvent types and their binary mixtures](https://www.globalnmr.org/switching-of-the-partially-negative-line-effect-of-orthohydrogen-via-solvent-types-and-their-binary-mixtures/) - Tomasz Ratajczyk - @TRatajczykonX Under specific conditions, orthohydrogen generated from parahydrogen can appear to have a partially negative 1H-NMR line (PNL). We present that in some solvents, PNL appears with a positive-negative pattern, while in others, PNL has a negative-positive pattern. The modulation of PNL in a mixture of various solvents will be discussed.
- [Dynamic Nuclear Polarization using Nitrogen-Vacancy Center in Diamond](https://www.globalnmr.org/dynamic-nuclear-polarization-using-nitrogen-vacancy-center-in-diamond/) - Shubham Kumar Debadatta - @shubham_k_deb The study explores enhancing NMR sensitivity using dynamic nuclear polarization with diamond NV-center, aiming to transfer polarization to nearby nuclear spin using NV-electron spin and microwave pulses, avoiding traditional cryogenic methods and costly equipment.
- [Hunting for 15N DNP in liquids at 14 T](https://www.globalnmr.org/hunting-for-15n-dnp-in-liquids-at-14-t/) - Natalie Ibbetson - @Natalieeibby 15N-DNP has been proven to work up to only 5 T, while other nuclei (13C, 31P) show enhancements up to 14.1 T. Here we show preliminary experiments conducted at 14.1 T on a solution of 15N-aniline doped with BDPA radical and numerical simulation of electron-nuclear hyperfine coupling.
- [Next-Generation Radical Designs for Direct Polarization Transfer in High-Field DNP](https://www.globalnmr.org/next-generation-radical-designs-for-direct-polarization-transfer-in-high-field-dnp/) - Ribal Jabbour - @JabbourRibal Traditional DNP transfer employs an indirect, spin-diffusion mediated process, transferring polarization from nuclei on the PA to solvent nuclei, and then to the target molecule nuclei. In contrast, direct transfer involves immediate polarization from the PA to the target molecule, bypassing any intermediary nuclei. We show the distinctions between indirect and
- [Understanding Spin Dynamics and Polarization Transfer in Photoexcited Triplet Electron Spins](https://www.globalnmr.org/understanding-spin-dynamics-and-polarization-transfer-in-photoexcited-triplet-electron-spins/) - Sajith V Sadasivan - @v_sadasivan Optically activated DNP techniques involving triplet state excitation use non-equilibrium electron spin polarization for room temperature measurements. Despite the advancements in the field, electron spin dynamics during polarization transfer to nuclei remain unexplored. This study aims to understand the electron spin dynamics of a photoexcited triplet system coupled to nuclei.
- [Using Electron Spin Clusters for Dynamic Nuclear Polarization](https://www.globalnmr.org/using-electron-spin-clusters-for-dynamic-nuclear-polarization/) - Raj Chaklashiya - @RajChaklashiya Here we present design principles for Dynamic Nuclear Polarization (DNP) utilizing narrow-line Electron Spin Clusters (ESC) to achieve nuclear spin resonance matching (ESC-DNP) for 1H NMR signal enhancement at 7 T, with potential for wide radical design scope at high magnetic field and low microwave power.
- [Benchtop DNP Hyperpolarization with functional porous polarizing polymers](https://www.globalnmr.org/benchtop-dnp-hyperpolarization-with-functional-porous-polarizing-polymers/) - Julien Dieterich - @J_Dieterich_ Hyperpolarizing polymers (HYPOPs) are porous epoxy-amine polymers with covalently grafted nitroxide radicals. Their use in our HypFlow project aims to enable repeating multiple cycles of freeze-DNP-melt and liquid state analysis of a pure and undiluted sample. This work presents the first results of HYPOPs recorded in our 1 Tesla benchtop DNP
- [Magic NOVEL: Suppressing Electron-Electron Coupling Effects in Pulsed DNP](https://www.globalnmr.org/magic-novel-suppressing-electron-electron-coupling-effects-in-pulsed-dnp/) - Amaria Javed Dynamic nuclear polarization (DNP) boosts NMR sensitivity but suffers from electron-electron (e-e) interactions, reducing polarization transfer efficiency. We propose the Magic-NOVEL sequence to counteract these effects. Evaluating Lee-Goldburg NOVEL sequences, our theoretical and simulation results show enhanced electron-to-nucleus polarization transfer by weakening e-e interactions, improving DNP efficiency.
- [A short tour of the MAS-DNP lab at the NHMFL (Maglab)](https://www.globalnmr.org/a-short-tour-of-the-mas-dnp-lab-at-the-nhmfl-maglab/) - Faith Scott - @faithscottdnp I will showcase some of the improvements we have made to the MAS-DNP user program instrumentation over the last few years. This includes upgrades to the cooling cabinet and the 3.2 mm custom MAS-DNP probe.
- [Efficient Nuclear Polarization Using P1 Diamonds Under Magic Angle Spinning at 14.1 T from 30K to RT](https://www.globalnmr.org/efficient-nuclear-polarization-using-p1-diamonds-under-magic-angle-spinning-at-14-1-t-from-30k-to-rt/) - Celeste Tobar - @Celestial_023 P1 center diamonds provide robust polarization for RT DNP, featuring unique spin properties and extended coherence and relaxation times. Our MAS-DNP experiments at 14.1 T (298K to 30K) reveal their efficiency and novel characteristics, showcasing their potential for NMR imaging and bio-NMR studies.
- [Exploring Adiabatic Inversion for Integrated Solid Effect](https://www.globalnmr.org/exploring-adiabatic-inversion-for-integrated-solid-effect/) - Mayur Manoj Jhamnani - @mayur_jhamnani We explore the use of adiabatic inversion techniques to enhance the integrated solid effect (ISE). By carefully controlling the system parameters, we demonstrate how adiabatic inversion can be leveraged to improve the efficiency of polarization transfer via ISE. The findings have important implications for the development of triplet-DNP.
- [Neurotopographical Transformations: Dissecting Cortical Reconfigurations in Auditory Deprivation](https://www.globalnmr.org/neurotopographical-transformations-dissecting-cortical-reconfigurations-in-auditory-deprivation/) - Kalpana Dhanik - @kalpanadhanik This groundbreaking study reveals that people who are born deaf having unique brain strengths. Using advanced MRI to study cortical morphology, we found remarkable neuroplasticity. These findings highlights the brain incredible ability to adjust and open doors for better education and therapy for the deaf community.
- [SBR Dynamics: from fast to slow motions](https://www.globalnmr.org/sbr-dynamics-from-fast-to-slow-motions/) - Michele Pierigé - @MichelePierige This research compares the effects of natural and petroleum-based resins on Styrene-Butadiene Rubber (SBR) dynamics, using various techniques to understand the correlation between mechanical properties and molecular dynamics in elastomer compounds, with resin content varying from 0 to 45 parts per hundred rubber.
- [Applications of DOSY of Intrinsically Viscous Macromolecules - Soft Materials where Diffusion may or may not relate to either size or mass](https://www.globalnmr.org/applications-of-dosy-of-intrinsically-viscous-macromolecules-soft-materials-where-diffusion-may-or-may-not-relate-to-either-size-or-mass/) - Thomas Swift - @Swifthom In recent years Pulsed Field Gradient NMR techniques to get Diffusion decays of materials have been successfully adopted in the polymer chemistry community as a sizing technique. It has many advantages over the previous gold standard in the field (size exclusion chromatography) although it has its own drawbacks and difficulties. Here
- [In Situ Solid-State NMR Deciphering Dehydration Intermediates on TiO2 facets](https://www.globalnmr.org/in-situ-solid-state-nmr-deciphering-dehydration-intermediates-on-tio2-facets/) - Wenda Hu - @WendaHu1 We used in situ 13𝐶-1𝐻 CP and 1𝐻 NMR to identify dehydration intermediates on TiO₂ facets. A water-isopropoxide complex on TiO₂(001) and a water-isopropanol complex on TiO₂(101) explain different dehydration rates, crucial for understanding biomass conversion mechanisms.
- [Solid-state NMR studies of cadmium stannate nanocrystals](https://www.globalnmr.org/solid-state-nmr-studies-of-cadmium-stannate-nanocrystals/) - Robert Smith - @RobertSmith2652 We demonstrate the use of solid-state NMR to probe the band structure of cadmium stannate nanocrystals through the use of Knight shifts, with a focus on methods that can be employed to confirm their manifestation. We also explore the relationship between synthetic precursors and free carrier densities.
- [Probing Molecular Interactions between Formate and Supported Ionic Liquid Phases by Solid-State NMR Spectroscopy](https://www.globalnmr.org/probing-molecular-interactions-between-formate-and-supported-ionic-liquid-phases-by-solid-state-nmr-spectroscopy/) - Yufei Wu - @YufeiWu811 Generation of formate on the surface of supported ionic liquid phases (SILPs) is related to the catalytic selectivity of hydrogenation reactions. We use solid-state NMR to study molecular interactions between formate and different SILPs. The findings indicate electrostatic interactions which explain the improved immobilization of formate on the surface.
- [Mechanism of methane functionalization over copper-containing zeolites](https://www.globalnmr.org/mechanism-of-methane-functionalization-over-copper-containing-zeolites/) - Mikalai Artsiusheuski - @martsiush Employing in situ solid-state NMR spectroscopy and label tracing, we elucidated the pathways of methane transformations over copper-containing zeolites. Reaction of methane with copper(II)-oxo sites leads to partial oxidation products, namely methanol, methoxy species and dimethyl ether. These products can undergo coupling over acid sites leading to C2+ hydrocarbons.
- [Effect of aliovalent bismuth substitution on structure and optical properties of CsSnBr3](https://www.globalnmr.org/effect-of-aliovalent-bismuth-substitution-on-structure-and-optical-properties-of-cssnbr3/) - Madhusudan Chaudhary - @thehonestspin Aliovalent substitution of the B component in ABX3 metal halides has often been proposed to modify the band gap and thus the photovoltaic properties, but details about the resulting structure have remained largely unknown. Here, we examine these effects in Bi-substituted CsSnBr3. Powder X-ray diffraction (XRD) and solid-state 119Sn, 133Cs and
- [Unprecedented protonation of carbon monoxide in zeolite](https://www.globalnmr.org/unprecedented-protonation-of-carbon-monoxide-in-zeolite/) - Konstantin Khivantsev - @Khivantsev We show both experimentally and theoretically that CO can be activated (protonated) by Bronsted acid sites to form the super-electrophilic HCO+ cation in H-zeolites such as mordenite. This mode of activation of carbon monoxide is novel for solid materials and has not been observed before. This reactivity stems from the confining
- [The contractile sheath of Klebsiella pneumoniae's Type VI Secretion System as a target for Virulence Blockers](https://www.globalnmr.org/the-contractile-sheath-of-klebsiella-pneumoniaes-type-vi-secretion-system-as-a-target-for-virulence-blockers/) - Izabelle Oyamada dos Santos - @izaoyamada Klebsiella pneumoniae is a Gram-negative bacterium known to cause hypervirulent and multidrug-resistant infections. The T6SS is a virulence mechanism that facilitates the secretion of effector proteins into target cells. VipA makes up the contractile sheath of this system. We optimized the conditions for determining the structure of VipA_CTD using
- [Probing the Molecular and Macroscopic Structure of Solid Solutions by Dynamic Nuclear Polarization (DNP) Enhanced 13C and 15N Solid-State NMR](https://www.globalnmr.org/probing-the-molecular-and-macroscopic-structure-of-solid-solutions-by-dynamic-nuclear-polarization-dnp-enhanced-13c-and-15n-solid-state-nmr/) - Jiashan Mi - @JiashanMi Crystallization is crucial for purifying pharmaceutical ingredients, but similar molecular structures can complicate separation. This study used dynamic nuclear polarization and 15N isotope enrichment to investigate solid solutions of salicylic acid and anthranilic acid. Solid-state NMR and DFT calculations showed homogeneous alloying, aiding purification strategy development and understanding of APIs.
- [Range and sensitivity of 17O nuclear spin-lattice relaxation as a probe of aqueous electrolyte dynamics](https://www.globalnmr.org/range-and-sensitivity-of-17o-nuclear-spin-lattice-relaxation-as-a-probe-of-aqueous-electrolyte-dynamics/) - Chengtong Zhang - @zhang_chengtong We provide insights into the behavior of aqueous solutions of alkali chlorides by combining 17O relaxation data with diffusion and viscosity data and contrast their behavior with 1H data. The 17O relaxation correlates well with viscosity data but not with diffusion data, while 1H relaxation correlates with neither.
- [Conformational Landscape of NADH and Ion-binding in Water/DMSO Mixtures via 31P NMR Spectroscopy](https://www.globalnmr.org/conformational-landscape-of-nadh-and-ion-binding-in-water-dmso-mixtures-via-31p-nmr-spectroscopy/) - Jiaqi Lu - @Jiaqi_Lu22 Exploring NADH's conformational dynamics in water/DMSO mixtures through 31P NMR spectroscopy reveals solvent and ion-binding effects. This study highlights critical insights into NADH's structural flexibility and its implications for the advanced biophysical research and potential metabolic processes.
- [Journey into the essence of red beers with NMR metabolomics](https://www.globalnmr.org/journey-into-the-essence-of-red-beers-with-nmr-metabolomics/) - Plamen Chorbadzhiev - @NMR_P_Ch_0359 This research is aimed at studying the chemical profile of 5 styles of Amber/Red beers. 1H NMR spectra were obtained and over 50 chemical compounds were identified and quantified, with further application of chemometric methods to successfully distinguish the styles.
- [6JFH coupling in the conformational analysis of fluorinated drugs](https://www.globalnmr.org/6jfh-coupling-in-the-conformational-analysis-of-fluorinated-drugs/) - Cassia Chiari - @CassiaChiari The forefront treatment of onychomycosis is topical therapy, however, there is a gap of knowledge on the conformational behaviour of these drugs in solution. Therefore, the present work aimed to investigate and compare efinaconazole (topical therapy) and voriconazole (oral therapy) using NMR and theoretical calculations in CDCl3, DMSO-d6 and D2O.
- [NORD-NOESY modified NMR of Deep Eutectic Solvents](https://www.globalnmr.org/nord-noesy-modified-nmr-of-deep-eutectic-solvents/) - Kelsey Marr - @kelsey_marr Deep eutectic solvents (DES) are low-cost, no-waste mixtures made of hydrogen bond acceptors (HBA) and hydrogen bond donors (HBD). One of the most common DES is ethaline, 1:2 choline chloride to ethylene glycol. The aim of this work is to fully elucidate the hydrogen bond network structure by 2D NMR, specifically
- [The Influence of Lidocaine Dimer Formation on Conformational Distribution: Insights from Quantum Chemistry and NMR](https://www.globalnmr.org/the-influence-of-lidocaine-dimer-formation-on-conformational-distribution-insights-from-quantum-chemistry-and-nmr/) - Konstantin Belov - @Konstantin94484 In our study, we investigated the conformer distributions of lidocaine under various isobaric and isothermal conditions. Utilizing quantum chemical calculations and NOESY spectroscopy, we found that trans-conformers, stabilized by intramolecular hydrogen bonds, predominate under specific conditions. These findings significantly influence the formation of lidocaine dimers.
- [Characterization of Flufenamic Acid Spatial Structure in scCO2 Based on 2D NOESY Data](https://www.globalnmr.org/characterization-of-flufenamic-acid-spatial-structure-in-scco2-based-on-2d-noesy-data/) - Valentina Sobornova - @VSobornova7121 We analyzed the conformational equilibria of flufenamic acid in various media using 2D NOESY spectroscopy and quantum chemical calculations. Our results demonstrate that supercritical carbon dioxide (scCO2) is an effective medium for altering and controlling the conformational preferences of slightly soluble compounds.
- [“My roommate fought off the intruders!” – Characterising the virus-repressing effect of Wolbachia in Drosophila melanogaster](https://www.globalnmr.org/my-roommate-fought-off-the-intruders-characterising-the-virus-repressing-effect-of-wolbachia-in-drosophila-melanogaster/) - Sarah Walsh - @SarahW29329 Wolbachia, a common endosymbiont of insects, exerts significant antiviral effects. This phenomenon is valuable in reducing the spread of arboviruses, such as dengue. Employing NMR metabolomics, we uncover that in virus-infected Drosophila melanogaster Wolbachia drives host metabolism in a way that inhibits RNA virus replication both directly and indirectly.
- [NMR-Based Structural Insight into DNA G-Quadruplex](https://www.globalnmr.org/nmr-based-structural-insight-into-dna-g-quadruplex/) - Julia Pakuła - @x_yuliya_x Emerging as a promising area in anticancer research, noncanonical DNA structures such as G-quadruplexes are studied using NMR spectroscopy. NOESY spectra reveals crucial interactions between ligands and G-quadruplexes, helping to understand non-covalent binding mechanisms. This knowledge is essential for rational drug design targeting these structures.
- [Understanding the functional dynamics of PV-3C(D) and RNA interactions](https://www.globalnmr.org/understanding-the-functional-dynamics-of-pv-3cd-and-rna-interactions/) - Somnath Mondal - @somomsom The picornaviral 3C(D) protein is a vital protease that cleaves viral polyproteins and host cell defense proteins, interacting with replication elements to control replication and translation. Its interaction with RNA, causing liquid-liquid phase separation, could influence viral apoptosis and infection in the host cells.
- [Hot and bothered: understanding the metabolic effects of heat stress in feedlot cattle using NMR-based metabolomics and clinical biochemistry](https://www.globalnmr.org/hot-and-bothered-understanding-the-metabolic-effects-of-heat-stress-in-feedlot-cattle-using-nmr-based-metabolomics-and-clinical-biochemistry/) - Alexandra Gloria - @_AGloria Feedlot cattle are crucial to Australia’s livestock industry, supplying beef for domestic and export markets. High summer temperatures and humidity increase heat stress vulnerability, impacting growth, productivity, and welfare. We use NMR-based metabolomics and clinical biochemistry to understand the metabolic effects of heat stress to help mitigate its impact.
- [Probing Dynamics of an Intact Virus Using Pseudo 3D REDOR-based MAS Experiments](https://www.globalnmr.org/probing-dynamics-of-an-intact-virus-using-pseudo-3d-redor-based-mas-experiments/) - Orr Lusky - @ItIsLusk We present a robust method using ssNMR to characterise the protein dynamics in an intact virus using pseudo 3D experiments. We show an automated protocol to quantify site-specific order parameters in the backbone, and demonstrate it on the fd-Y21M bacteriophage.
- [Structural Insights into gp120 Glycan Recognition by 2G12 Antibody: A Paramagnetic NMR approach](https://www.globalnmr.org/structural-insights-into-gp120-glycan-recognition-by-2g12-antibody-a-paramagnetic-nmr-approach/) - Mayra Paola Oquist Phillips - @oquist_paola Glycoprotein 120 (gp120) shields the HIV virus using high mannose glycans, which are difficult to analyze structurally due to their high isochronicity causing NMR signal collapse. Novel NMR methods, including paramagnetic probes, now enable detailed study of gp120 and its interaction with the neutralizing antibody 2G12.
- [Unveiling Charge-Pair Salt-Bridge Interaction Between GAGs and Collagen Protein in Cartilage: Atomic Evidence from DNP-Enhanced ssNMR at Natural Isotopic Abundance](https://www.globalnmr.org/unveiling-charge-pair-salt-bridge-interaction-between-gags-and-collagen-protein-in-cartilage-atomic-evidence-from-dnp-enhanced-ssnmr-at-natural-isotopic-abundance/) - Bijaylaxmi Patra - @BijaylaxmiNMR Glycosaminoglycans (GAGs) and protein interactions are essential in numerous biochemical processes involving ion-pair interactions. However, there is no evidence of this, in native cartilage. Using dynamic nuclear polarization (DNP)-enhanced magic-angle spinning (MAS) NMR, we detected these interactions, revealing charge-pair salt-bridges and potential hydrogen bonding, offering new structural insights.
- [Protein hydraulics of AsLOV2](https://www.globalnmr.org/protein-hydraulics-of-aslov2/) - Shiny Maity - @shiny_maity Water dynamics near AsLOV2's surface decrease upon light activation, suggesting expulsion of wrap water and leaving a tightly bound hydration shell. Under high pressure, AsLOV2 shifts from folded to unfolded states, mimicking light's effect. 17O NMR reveals distinct water populations. We aim to identify light's impact on these water populations.
- [Unusial Zn-finger protein](https://www.globalnmr.org/unusial-zn-finger-protein/) - Sergei Dukhalin - @DukhalinSergei Zinc finger proteins play an important role in DNA organization. We have found a new family of D. Melanogaster proteins with an unusual zinc finger domain capable of forming homo- and heterodimers. The 3D structure of one of this family member was determined as homodimer by solution NMR.
- [NMR Metabolomics for Assessing the Probiotics Efficacy in the Treatment of Renal Insufficiency](https://www.globalnmr.org/nmr-metabolomics-for-assessing-the-probiotics-efficacy-in-the-treatment-of-renal-insufficiency/) - Sofia Mariasina, Ulyana Bulgakova, Olga Gavrilova, Anna Kuzmina - @SMariasina with @uliana_buv, @GavrilovaO25732 and @AnnaKuz38797 Kidney disorders dramatically change the blood composition. We use NMR-metabolomics to assess the effectiveness of probiotics supplementation in the treatment of renal insufficiency in human. For that purpose metabolic profiling of the blood of patients with chronic kidney disease was
- [NMR spectroscopy – based metabolomics in variants of Non Alcoholic - Steatohepatitis (NASH) and Cryptogenic Cirrhotic patients](https://www.globalnmr.org/nmr-spectroscopy-based-metabolomics-in-variants-of-non-alcoholic-steatohepatitis-nash-and-cryptogenic-cirrhotic-patients/) - Shreya Pandey - @shreyapandey171 The global prevalence of NASH is 1.5-6.5%. In India, NAFLD affects 9-32%, with unclear NASH prevalence. NAFLD is marked by excess liver triglycerides (TG), while NASH includes steatosis, hepatocyte damage, inflammation, and fibrosis, leading to severe liver issues. Current NASH diagnosis relies on biopsies, but metabolomic and lipidomic profiling offers non-invasive
- [Identify the initial pinning sites of tau to seeding-competent fibrils and the role of structural water](https://www.globalnmr.org/identify-the-initial-pinning-sites-of-tau-to-seeding-competent-fibrils-and-the-role-of-structural-water/) - Chung-Ta Han We interrogate the key residue(s) that initiate the pinning of soluble Tau onto existing fibril active ends by tracking the time evolution of 1H-15N correlation spectra along the fibril seeding process of a tau construct composed of 19 amino acids.
- [Alterations in metabolomic profile after β-Hydroxybutyrate supplementation](https://www.globalnmr.org/alterations-in-metabolomic-profile-after-β-hydroxybutyrate-supplementation/) - Kamil Aysin - @KamilNAysin Specialized diet for obese people together with clear markers of metabolic status is a must. We took 48 volunteers' urine samples before/after two weeks of food supplementation with β-Hydroxybutyrate. Compare to the control group we observed altered concentrations of several metabolites showing a positive effect of BHB food supplementation.
- [Solid State NMR Characterizations of Biomolecules and Materials](https://www.globalnmr.org/solid-state-nmr-characterizations-of-biomolecules-and-materials/) - Malitha Chathuranga Dickwella Widanage - @MalithaChathur4 Intermediates in fibrillation pathways, toxic and responsible for amyloid diseases, are hard to study due to their heterogeneity and instability. We introduce a novel MAS methodology to produce stable hIAPP oligomers, which are heterogeneous and β-sheet-rich, capable of seeding fibrillation. MAS NMR shows their nature is sample condition-sensitive.
- [Ester hydrolysis of calcein-AM in a lipid bilayer demonstrates the concept of lipozyme catalysis](https://www.globalnmr.org/ester-hydrolysis-of-calcein-am-in-a-lipid-bilayer-demonstrates-the-concept-of-lipozyme-catalysis/) - Kiran Kumar - @KiranKumar86269 Lipids are not typically thought to catalyze biological reactions, but evidence shows that certain lipid aggregates can speed up chemical reactions in synthetic organic chemistry. We demonstrate the potential for the hydrophobic region of a lipid bilayer to provide an environment suitable for catalysis as lipozyme. We demonstrate this concept by
- [Functional insight and Mechanistic Study of UBA domain of E2-25K in Lys-48 Ubiquitin Chain Elongation](https://www.globalnmr.org/functional-insight-and-mechanistic-study-of-uba-domain-of-e2-25k-in-lys-48-ubiquitin-chain-elongation/) - Gajendra Singh E2-25K (Ube2K) is a ubiquitin-conjugating enzyme that can only synthesize the K48(Lys-48) ubiquitin chain. All ubiquitin E2s have a conserved catalytic ubiquitin-conjugating domain (UBC), whereas E2-25K is the only enzyme that contains additional C-terminal ubiquitin association domain (UBA). We investigated the function of UBA domain in K48 chain elongation. NMR based results suggest
- [From Rigid to Flexible: Impact of Macrocycle Loss on Tolaasin’s Backbone Dynamics and Activity](https://www.globalnmr.org/from-rigid-to-flexible-impact-of-macrocycle-loss-on-tolaasins-backbone-dynamics-and-activity/) - Durga Prasad In this project, we investigate the impact of macrocycle loss on tolaasin activity. Tolaasin, a Cyclic Lipopeptide (CLiP) from Pseudomonas tolaasii, plays a critical role in causing brown blotch disease in mushrooms. Its 18-amino acid sequence features an N-terminal lipid tail and a macrocycle formed via an ester bond. Tolaasin exhibits inhibitory action
- [Dynamics and interactions in the 410 kDa RNA exosome](https://www.globalnmr.org/dynamics-and-interactions-in-the-410-kda-rna-exosome/) - Jobst Liebau – @Jobst_Liebau Solution-state NMR of large protein complexes is difficult yet of huge interest. We demonstrate how it can be done on an asymmetric 410 kDa decamer, using methyl- and 19F-labeling. We validate structures and measure dynamics and transient RNA substrate interactions, thus expanding solution-state NMR into the realm of cryo-EM structures. Link
- [Solid-state 31P NMR study of Ca/Mg modified biochars aiming application as slow-release phosphate fertilisers](https://www.globalnmr.org/solid-state-31p-nmr-study-of-ca-mg-modified-biochars-aiming-application-as-slow-release-phosphate-fertilisers/) - Mariana Coelho Santoro – @marianacsantoro This work describes a solid-state 31P NMR investigation of the chemical nature of adsorbed phosphate groups in Ca/Mg modified biochars. Biomass was used to synthesise steam-activated biochars, followed by precipitation of Ca or Mg metals for later adsorption of phosphates from phosphate-rich solutions, aiming the obtention of a material with
- [Structural Analysis of Human Prion Protein using NMR Methodologies Under Cell Mimicking Conditions](https://www.globalnmr.org/structural-analysis-of-human-prion-protein-using-nmr-methodologies-under-cell-mimicking-conditions/) - Manoj Madheswaran – @Mano_Sampath Using Nuclear Magnetic Resonance (NMR) spectroscopy to investigate conformational equilibria of human prion protein in cell mimicking conditions, using ficoll, an inert crowding agent. Using CD and NMR methodologies, we carried out an atom by atom analysis of human prion thermal unfolding in the presence of ficoll.
- [Uncovering global dynamics and an allosteric response in a synthetase cyclization domain](https://www.globalnmr.org/uncovering-global-dynamics-and-an-allosteric-response-in-a-synthetase-cyclization-domain/) - Kenneth Marincin – @KennyMarincin Nonribosomal peptide synthetase (NRPS) cyclization (Cy) domains are central to the biosynthesis of many medicinal and virulent compounds. Using solution NMR and mutagenesis, we showed that global dynamics convey an allosteric response to a partner domain which may be key to communication and substrate recognition in Cy domains.
- [Towards Endogeneous DNP-NMR in semiconducting nanoparticles](https://www.globalnmr.org/towards-endogeneous-dnp-nmr-in-semiconducting-nanoparticles/) - Ran Eitan Abutbul – @RanEitanAbutbul This work demonstrates the endogenous DNP approach in nanoparticles where the polarizing agents are transition metal ions with unpaired electrons incorporated in the inorganic lattice. CdS:Mn nanoparticles were synthesized and characterized using TEM, EPR, and ICP-MS. Significant DNP enhancement for 113Cd nuclei surface and core moieties was observed.
- [Paramagnetic ss-NMR applied to copper complexes derived from pyridine/imidazole compounds](https://www.globalnmr.org/paramagnetic-ss-nmr-applied-to-copper-complexes-derived-from-pyridine-imidazole-compounds/) - Ayelen Florencia Crespi – @AyeCrespi https://twitter.com/AyeCrespi/status/1554762857740378113?s=20&t=aeOQ_FyKnSBL1CjflP7cDg The presence of an unpaired electron in paramagnetic molecules generates significant effects in NMR spectra. The combination of DFT calculations, X-ray crystallography and EPR with ss-NMR can provide a solution to the structural study of paramagnetic systems. Here, different families of copper complexes were analyzed employing experimental and theoretical
- [Composited pulses and dynamical decoupling at zero to low-field NMR](https://www.globalnmr.org/composited-pulses-and-dynamical-decoupling-at-zero-to-low-field-nmr-2/) - Sven Bodenstedt – @SvenBodenstedt We will show procedures of error-tolerant, fast and general spin control of heteronuclear spin systems in zero to low-field environments. Experimental examples include dynamical decoupling of spin decoherence pathways as well as for optimized selective rotations of different spin species.
- [Local structure of dopants in metal halide perovskites](https://www.globalnmr.org/local-structure-of-dopants-in-metal-halide-perovskites/) - Dominik Kubicki – @DominikJKubicki Doping with metals, non-metals, and small organic molecules is essential for enhancing the optoelectronic properties of metal halide perovskites. Those dopants are typically present in only very small quantities, so it is challenging to study them. I will show how solid-state MAS NMR can help.
- [Structural characterization by NMR spectroscopy of a DnaX mini-intein derived from Spirulina platensis](https://www.globalnmr.org/structural-characterization-by-nmr-spectroscopy-of-a-dnax-mini-intein-derived-from-spirulina-platensis/) - Soumendu Boral – @BoralSoumendu Inteins perform protein splicing reaction. We solved solution NMR structure (PDB code: 7CFV) of a 136-residue DnaX mini-intein. The NMR structural ensemble has backbone and heavy atom RMSD of 0.27 and 0.52 Å, respectively. NMR-based HX and 15N-relaxation experiments showed the presence of a very stable core and conserved motions.
- [Development of Plastic-Crystal Based Electrolytes Using Novel Dicationic Salts](https://www.globalnmr.org/development-of-plastic-crystal-based-electrolytes-using-novel-dicationic-salts/) - Shanika Abeysooriya – @IamShanika_SL Organic ionic plastic crystals (OIPCs) are promising candidates as solid-state electrolyte materials for Li battery applications. OIPCs consist entirely of ions and possess a long-range ordered crystalline lattice but short-range disorder. They possess advantageous properties such as non-volatility, non-flammability, high ionic conductivity, and wide electrochemical window. This has prompted researchers to

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## Events

- [Yifan Quan](https://www.globalnmr.org/upcoming-discussions/yifan-quan/) - Pentacene: excited triplet, molecular spin, polarizing agent, or quantum sensor? Molecular spin based quantum sensors offer a range of advantages, from high spin density to functionalization via chemical tunability. Here, we demonstrate AC vector sensing using the photoexcited spin triplet of deuterated pentacene molecules, operating at zero external magnetic field and room temperature. We achieve
- [Yao Fu](https://www.globalnmr.org/upcoming-discussions/yao-fu/) - From Cryogenic to Room Temperature: Advances in DNP-MAS for Materials Characterization This presentation highlights recent advances in Dynamic Nuclear Polarization (DNP)-enhanced solid-state NMR spanning temperatures from cryogenic (30-100 K) to ambient conditions. At cryogenic temperatures, cross- effect DNP was applied to a range of material systems, including SiO₂ nanoparticle-polymer composites, conductive mesoporous polymers, and the
- [Jacob Holmes](https://www.globalnmr.org/upcoming-discussions/jacob-holmes/) - NMR Structure Determination in Molecular Solids Rich chemical understanding is critically important to understanding function in all chemical systems. Here, we show how the determination of complete three-dimensional structures can be improved and accelerated for materials at natural isotopic abundance using new experimental methods with >100 kHz MAS, machine-learned chemical shift predictions, and rapid assignment
- [Jonas Koppe](https://www.globalnmr.org/upcoming-discussions/jonas-koppe/) - Frequency-modulated RF pulses in solid-state NMR: Principles and Applications Advanced radio-frequency (RF) pulse schemes have found wide application in modern NMR. In particular in solid-state NMR experiments, where signals can extend over large frequency ranges, frequency modulation is of special importance, as it provides a way to overcome the bandwidth limitations of conventional RF pulses
- [Malcolm Levitt](https://www.globalnmr.org/upcoming-discussions/malcolm-levitt/) - Double-quantum excitation in solution NMR, using weird quantum properties This tutorial is at the interface of magnetic resonance and quantum information science, a topic attendees of the upcoming GRC conference "Convergence of Magnetic Resonance and Quantum Information Science", June 14th - 19th 2026, can take part in. https://www.grc.org/magnetic-resonance-and-quantum-information-science-conference/2026/ 8:00 AM California or 11:00 AM Boston
- [Benjamin Tatman](https://www.globalnmr.org/upcoming-discussions/benjamin-tatman/) - Beyond Exchange: Making Solid-State Relaxation Dispersion Less Coherent The measurement of Bloch-McConnell Relaxation Dispersion (BMRD) by NMR can provide useful insight into micro- and millisecond dynamics in biological systems. We recently demonstrated that the measurement of BMRD in the solid state has been plagued by three-spin recoupling conditions. The decoupling of these artefacts enables the
- [Steffen Glaser & Dennis Huber](https://www.globalnmr.org/upcoming-discussions/steffen-glaser-dennis-huber/) - SpinDrops and QuBeads – Two Complementary Software Toolkits for the Exact and Intuitive Visualization of Spin Dynamics in NMR and Quantum Information Experiments We introduce SpinDrops and QuBeads, two related software programs for dynamically simulating and visualizing operators, particularly the density operator, in NMR spectroscopy and quantum information processing using mathematically exact and complete graphical
- [Roderick E. Wasylishen](https://www.globalnmr.org/upcoming-discussions/roderick-e-wasylishen/) - NMR Indirect Spin-Spin Coupling Constants – Measurements from the Earth’s Magnetic Field to 21 Tesla (900 MHz for 1H NMR) I will begin by briefly talking about the history of indirect spin-spin coupling constants. Next, first-order NMR spectra, “through-space” NMR spectra, isotope effects on observed spin-spin coupling constants. Earth’s magnetic field NMR spectra, analysis of
- [Federico de Biasi](https://www.globalnmr.org/upcoming-discussions/federico-de-biasi/) - Photochemically induced dynamic nuclear polarization for dye-sensitized solid-state NMR spectroscopy Photochemically induced dynamic nuclear polarization (photo-CIDNP) is a hyperpolarization technique that can provide NMR signal enhancement factors of orders of magnitude under light irradiation of the sample. Here, I will show how photo-CIDNP could be used to establish a light-induced hyperpolarization protocol to improve the
- [Dieter Suter](https://www.globalnmr.org/upcoming-discussions/dieter-suter/) - Quantum Sensing using Optical Readout of Single Spins Magnetic resonance with inductive detection is applicable to a vast range of substances and materials, including living beings. For some specific applications, however, the sensitivity of inductive detection is not sufficient. An interesting alternative consists in coupling the spins with optical photons. This can enhance the polarization
- [Enrico Luchinat](https://www.globalnmr.org/upcoming-discussions/enrico-luchinat/) - In-cell NMR in human cells: from protein maturation to real-time ligand screening In-cell NMR spectroscopy is a unique approach to study protein structure and function in the native cellular environment at atomic resolution. Here I will provide an overview of how NMR analysis of human cells expressing isotope labelled proteins allows monitoring functional processes such
- [Sergei Kuzin](https://www.globalnmr.org/upcoming-discussions/sergei-kuzin/) - One, two, three... many. What modern pulse EPR knows about nuclei In recent years, understanding the role of nuclear environment in pulse electron paramagnetic resonance (EPR) spectroscopy has been vigorously boosted. In particular, many advances were made in the investigation of nuclear-induced electron spin decoherence kinetics. In this talk, we review these mechanisms, illustrated by
- [Dave Britt](https://www.globalnmr.org/upcoming-discussions/dave-britt/) - Nuclear and Electron Spins and their Interactions NMR and Electron Paramagnetic Resonance (EPR) share much in common, but the much larger magnetic moment of the electron spin give rise to distinct practical differences given the much higher frequency range accessed in EPR spectroscopy. I will discuss some methods such as ENDOR and DNP where both
- [Frédérique Pourpoint](https://www.globalnmr.org/upcoming-discussions/frederique-pourpoint/) - Stability of MOFs in the presence of water by solid-state NMR The stability of MOFs in the presence of water is a key factor for their performance in numerous applications. We demonstrated that quadrupolar nuclei like 17O and 91Zr offer unique insight into the inorganic cluster of MOFs such as Zirconium-based UiO-66, despite the low
- [Michael Ryan Hansen](https://www.globalnmr.org/upcoming-discussions/michael-ryan-hansen/) - Ultra-Wideline Solid-State NMR Spectroscopy with Applications to Battery Materials and (Inter)Metallic Phases This talk will introduce recent advancements in ultra-wideline NMR techniques, focusing on the design principles of WURST pulses for optimal recording of ultra-wideline WCPMG NMR spectra, ultrafast WURST pulses for nuclei with short T2/T2*, and the incorporation of WCPMG under MAS conditions (WCPMG-MAS).
- [Albert Smith-Penzel](https://www.globalnmr.org/upcoming-discussions/albert-smith-penzel/) - Title to be announced Abstract to be announced. 8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 9:30 PM Delhi
- [Andreas Meyer](https://www.globalnmr.org/upcoming-discussions/andreas-meyer/) - Using 19F to Study Paramagnetic Biomolecules at the Nanoscale with Electron Nuclear Double Resonance 19F labels are well established in NMR spectroscopy and allow accessing specific molecular information within biomolecular frameworks such as proteins. In case of radical enzymes or paramagnetic metalloproteins, the molecular structure around the paramagnetic center within a radius of up to
- [Mikael Akke](https://www.globalnmr.org/upcoming-discussions/mikael-akke/) - Resolving Protein–Ligand Binding Pathways by NMR Relaxation: Conformational Selection vs Induced Fit Protein–ligand binding is essential for biological function. A long-standing question is whether ligand binding occurs via conformational selection (CS) or induced fit (IF). Using relaxation dispersion experiments with varying ligand concentration, we measured the 4-state binding kinetics encompassing both the CS and IF
- [Raphaële Clément](https://www.globalnmr.org/upcoming-discussions/raphaele-clement/) - Advancing Magnetic (Resonance) Methods to Track Processes inParamagnetic Battery Electrodes Solid-state NMR has become an indispensable tool for quantifying defects and tracking the nature and reversibility of local structure changes in battery electrode materials during charge and discharge. Yet, probing paramagnetically concentrated systems with NMR remains extremely challenging. Achieving sufficient spectral resolution requires low magnetic
- [Kirill Sheberstov](https://www.globalnmr.org/upcoming-discussions/kirill-sheberstov/) - Title to be announced Abstract to be announced. 8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi
- [Vineeth Thalakottoor](https://www.globalnmr.org/upcoming-discussions/vineeth-thalakottoor/) - PyOR: A Versatile Magnetic Resonance Simulator for Learning and Teaching Python On Resonance (PyOR) is an open-source, object-oriented simulation package for exploring magnetic resonance phenomena in both liquid- and solid-state systems. Originally developed to model nonlinear NMR effects such as radiation damping and maser dynamics, PyOR has since evolved into a versatile and user-friendly framework.
- [David Rovnyak & Frank Delaglio](https://www.globalnmr.org/upcoming-discussions/title-to-be-announced-6/) - NUS Schedules Old and New, and How to Evaluate Them for Your Data Increased adoption of non-uniform sampling (NUS) for multi-dimensional NMR spans ever-broader classes of experiments and increasingly challenging applications, expanding the efficiency and scope of NMR. Given the landscape of established and emerging spectral analysis and reconstruction methods, there is increasing focus on
- [James Eills](https://www.globalnmr.org/upcoming-discussions/james-eills/) - Parahydrogen-induced polarization at Low Magnetic Field Parahydrogen-induced polarization (PHIP) is a hyperpolarization method that can enhance NMR signals by several orders of magnitude. However, parahydrogen itself is NMR silent, so an important step in PHIP experiments is to convert the parahydrogen-derived singlet order into an observable magnetic state. In this educational seminar I will review
- [Jiafei Mao](https://www.globalnmr.org/upcoming-discussions/jiafei-mao/) - DNP NMR spectroscopy for biological applications Dynamic Nuclear Polarization (DNP) has revolutionized NMR spectroscopy, enabling powerful new approaches to investigate molecular structures and mechanisms in the life sciences. This tutorial offers a practical overview of biological DNP NMR spectroscopy. We begin by introducing the core components of modern DNP NMR, including instrumentation, hyperpolarization agents, sample
- [Vlad Michaelis](https://www.globalnmr.org/upcoming-discussions/vald-michaelis/) - NMR Spectroscopy of Metal Halide Materials: Shining Opportunities& Challenging Nuclei Metal halide perovskites are a fascinating class of materials with far-reaching potential in various applications, including photovoltaics, photodetectors, light-emitting diodes, quantum sensing, X-ray detectors, and lasers. While this broad class of compounds continues to evolve, their atomic-level structure and dynamics is immensely complex due to
- [Guinevere Mathies](https://www.globalnmr.org/upcoming-discussions/guinevere-mathies/) - Pulsed dynamic nuclear polarization All spectroscopic methods evolve from continuous-wave to pulsed. Magic-angle-spinning NMR in combination with dynamic nuclear polarization (MAS DNP) has, so far, been an exception. We try to change that by designing DNP pulse sequences. For the time being, pulsed DNP experiments are only possible at low magnetic fields. The basic reason
- [Chad Rienstra](https://www.globalnmr.org/upcoming-discussions/chad-rienstra/) - Tuesday, March 11, 2025 Magic-Angle Spinning Probes for High and Ultra-High Fields In this talk, I will describe recent progress in the development of custom-designed probes for magic-angle spinning solid-state NMR at 600, 750, 900 and 1100 MHz, including versions with improved sensitivity for 13C and 1H detection and applications to biological macromolecules including microcrystals,

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