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