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Importance of the CMAP correction to the CHARMM22 protein force field: dynamics of hen lysozyme |
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| Authors: | Buck Matthias Bouguet-Bonnet Sabine Pastor Richard W MacKerell Alexander D |
| Institution: | * Department of Physiology and Biophysics, Case Western Reserve University, Medical School, Cleveland, Ohio 44106 ? Laboratory of Biophysics, Center for Biologics Evaluation and Research, Food and Drug Administration, Rockville, Maryland 20852 ? School of Pharmacy, University of Maryland, Baltimore, Maryland 21201 |
| 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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