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

Wickins, Helen M. (Durham University, UK); Hodgkinson, Paul (Durham University, UK)

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Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation [dataset] Open Access

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 behaviour and indeed give misleading kinetic data. In contrast, 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 insight, 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.

Descriptions

Resource type: Dataset
Contributors: Creator: Hodgkinson, Paul ¹
Editor: Hodgkinson, Paul ¹
Data collector: Wickins, Helen M. ¹

¹ Durham University, UK
Funder: Leverhulme Trust
Research methods
Other description: Raw spectrometer data is provided in Bruker format.
Keyword: Solid state
Molecular dynamics
NMR
Pharmaceutical solvate
Subject: Nuclear magnetic resonance spectroscopy
Location
Language
Cited in
Identifier: ark:/32150/r2s4655g65j
doi:10.15128/r2s4655g65j
Rights: Creative Commons Attribution 4.0 International (CC BY)
Publisher: Durham University
Date Created: 2024-05-07

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Depositor: P. Hodgkinson
Date Uploaded: 10 May 2024, 12:05:47
Date Modified: 13 May 2024, 10:05:39
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Last modified: 2024:05:10 13:13:57+01:00

Filename: FSPA data.zip

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User N. Syrotiuk has updated Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation [dataset]	2 months ago
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User N. Syrotiuk has updated Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation [dataset]	2 months ago