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.
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.
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).
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.
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