期刊
BIOPHYSICAL JOURNAL
卷 90, 期 4, 页码 L36-L38出版社
CELL PRESS
DOI: 10.1529/biophysj.105.078154
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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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