Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation

Erastova, Valentina, Evans, Ivana R., Glossop, William N., Guryel, Songül, Hodgkinson, Paul, Kerr, Hannah E., Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, Softley, Lorna K., Wickins, Helen M. and Wilson, Mark R. (2024) Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation. Journal of the American Chemical Society, 146 (27). 18360–18369. ISSN 0002-7863

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2H solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates of the pharmaceutical furosemide. Traditional approaches to interpreting the NMR data fail to provide a coherent model of molecular behavior and indeed give misleading kinetic data. In contrast, the direct prediction of the NMR properties from MD simulation trajectories allows the NMR data to be correctly interpreted in terms of combined jump-type and libration-type motions. Time-independent component analysis of the MD trajectories provides additional insights, particularly for motions that are invisible to NMR. This allows a coherent picture of the dynamics of molecules restricted in molecular-sized cavities to be determined.

Item Type: Article
Additional Information: Funding information: This work was largely supported through a Project Grant from the Leverhulme Trust (RPG-2018-288). W.N.G. and H.E.K. were funded through a Doctoral Training Programme studentships from EPSRC. V.S.O. acknowledges support from EPRSC (grant EP/P007554/1).
Faculty \ School: Faculty of Science > School of Chemistry
UEA Research Groups: Faculty of Science > Research Groups > Centre for Photonics and Quantum Science
Faculty of Science > Research Groups > Chemistry of Light and Energy
Faculty of Science > Research Groups > Chemistry of Life Processes
Faculty of Science > Research Centres > Centre for Molecular and Structural Biochemistry
Depositing User: LivePure Connector
Date Deposited: 01 Jul 2024 09:31
Last Modified: 10 Jul 2024 17:31
URI: https://ueaeprints.uea.ac.uk/id/eprint/95708
DOI: 10.1021/jacs.4c03246


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