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

被引：300

作者：

Buck, M ^{[1
]}

Bouguet-Bonnet, S

Pastor, RW

MacKerell, AD

机构：

[1] Case Western Reserve Univ, Dept Physiol & Biophys, Sch Med, Cleveland, OH 44106 USA

[2] US FDA, Ctr Biol Evaluat & Res, Biophys Lab, Rockville, MD 20852 USA

[3] Univ Maryland, Sch Pharm, Baltimore, MD 21201 USA

来源：

BIOPHYSICAL JOURNAL | 2006年 / 90卷 / 04期

关键词：

D O I：

10.1529/biophysj.105.078154

中图分类号：

Q6 [生物物理学];

学科分类号：

071011 ;

摘要：

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.

引用

页码：L36 / L38

页数：3

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