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

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.

SUBMITTER: Buck M

PROVIDER: S-EPMC1367299 | biostudies-literature | 2006 Feb

REPOSITORIES: biostudies-literature

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

Buck Matthias M Bouguet-Bonnet Sabine S Pastor Richard W RW MacKerell Alexander D AD

Biophysical journal 20051216 4

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. ...[more]

PMID: 16361340

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