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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