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Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? a case study using hen lysozyme

Abstract:

In protein simulation or structure refinement based on values of observable quantities measured in (aqueous) solution, solvent (water) molecules may be explicitly treated, omitted, or represented by a potential of mean-solvation-force term, depending on protein coordinates only, in the force field used. These three approaches are compared for hen egg white lysozyme (HEWL). This 129-residue non-spherical protein contains a variety of secondary-structure elements, and ample experimental data ar...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1007/s00249-022-01593-1

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Role:
Author
Publisher:
Springer Publisher's website
Journal:
European Biophysics Journal Journal website
Volume:
51
Pages:
265–282
Publication date:
2022-03-18
Acceptance date:
2022-02-26
DOI:
EISSN:
1432-1017
ISSN:
0175-7571
Language:
English
Keywords:
Pubs id:
1246210
Local pid:
pubs:1246210
Deposit date:
2022-03-17

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