Literature DB >> 16361340

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

Matthias Buck, Sabine Bouguet-Bonnet, Richard W Pastor, Alexander D MacKerell.   

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.

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Year:  2005        PMID： 16361340      PMCID： PMC1367299          DOI： 10.1529/biophysj.105.078154

Source DB:  PubMed          Journal:  Biophys J        ISSN： 0006-3495            Impact factor:   4.033


  10 in total

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Authors:  T A Soares; X Daura; C Oostenbrink; L J Smith; W F van Gunsteren
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