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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.
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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.
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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.
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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 of the two measurements provides higher response to the applied field.
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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.
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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.
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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.
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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 of free and hindered methyl rotations.
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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.
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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.
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The contractile sheath of Klebsiella pneumoniae’s 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 NMR and performed fragment screening.
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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.
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