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.
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.
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 from the metabolic profile of the skin.
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.
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.
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.
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.
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 tools.
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 families of antimicrobial compounds, providing unique information for the further development of this family of compounds. In addition, we have now expanded this assay to live cells making use of a NMR-coupled bioreactor. Using this set up, we are to monitor both the drug permeation into live cells, as well as changes in the bacterial metabolism as a result of the antimicrobial agent added.
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.
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