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On the use of side-chain NMR relaxation data to derive structural and dynamical information on proteins: A case study using Hen Lysozyme

Abstract:

Values of S2CH and S2NH order parameters derived from NMR relaxation measurements on proteins cannot straightforwardly be used to determine protein structure, because they cannot be related to a single protein structure, but are defined in terms of an average over a conformational ensemble. MD simulation can generate a conformational ensemble and thus be used to restrain S2CH and S2NH order parameters towards experimentally derived target values S2CH(exp) and S2NH(exp). Application of S2CH an...

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Publication status:
Published
Peer review status:
Peer reviewed

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Subgroup:
Inorganic Chemistry
Role:
Author
Publisher:
Wiley Publisher's website
Journal:
Chembiochem Journal website
Publication date:
2020-11-04
Acceptance date:
2020-11-02
DOI:
EISSN:
1439-7633
ISSN:
1439-4227
Pmid:
33146424
Pubs id:
1140906
Local pid:
pubs:1140906

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