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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

File Details

Depositor
P. Hodgkinson
Date Uploaded
Date Modified
13 May 2024, 10:05:39
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Characterization
File format: zip (ZIP Format)
Mime type: application/zip
File size: 448280898
Last modified: 2024:05:10 13:13:57+01:00
Filename: FSPA data.zip
Original checksum: 6e5e964f95b2425a17ccb2f4d8fd051e
Activity of users you follow
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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] 15 days ago
User N. Syrotiuk has updated Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation [dataset] 15 days ago
User N. Syrotiuk has updated Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation [dataset] 15 days ago