Importance of the CMAP correction to the CHARMM22 protein force field: dynamics of hen lysozyme.

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TitleImportance of the CMAP correction to the CHARMM22 protein force field: dynamics of hen lysozyme.
Publication TypeJournal Article
Year of Publication2006
AuthorsBuck, M, Bouguet-Bonnet, S, Pastor, RW, Mackerell, AD
JournalBiophys J
Volume90
Issue4
PaginationL36-8
Date Published2006 Feb 15
ISSN0006-3495
KeywordsAnimals, Chickens, Computer Simulation, Models, Molecular, Muramidase, Protein Conformation
Abstract

The recently developed CMAP correction to the CHARMM22 force field (C22) is evaluated from 25 ns molecular dynamics simulations on hen lysozyme. Substantial deviations from experimental backbone root mean-square fluctuations and N-H NMR order parameters obtained in the C22 trajectories (especially in the loops) are eliminated by the CMAP correction. Thus, the C22/CMAP force field yields improved dynamical and structural properties of proteins in molecular dynamics simulations.

DOI10.1529/biophysj.105.078154
Alternate JournalBiophys. J.
PubMed ID16361340
PubMed Central IDPMC1367299