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

Valentina Erastova, Ivana R. Evans, William N. Glossop, Songül Guryel, Paul Hodgkinson (Lead Author), Hannah E. Kerr, Vasily S. Oganesyan (Lead Author), Lorna K. Softley, Helen M. Wickins, Mark R. Wilson

Research output: Contribution to journalArticlepeer-review

Abstract

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.
Original languageEnglish
Pages (from-to)18360–18369
Number of pages10
JournalJournal of the American Chemical Society
Volume146
Issue number27
Early online date27 Jun 2024
DOIs
Publication statusPublished - 10 Jul 2024

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