Importance of the CMAP correction to the CHARMM22 protein force field: dynamics of hen lysozyme.
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.
Buck
Matthias
M
Bouguet-Bonnet
Sabine
S
Pastor
Richard W
RW
MacKerell
Alexander D
AD
D000818:Animals; D002645:Chickens; D003198:Computer Simulation; D008958:Models, Molecular; D009113:Muramidase / Q000737:chemistry*; D011487:Protein Conformation
C421864:hen egg lysozyme; D009113:Muramidase