Hybrid All-Atom/Coarse-Grained Simulations of Proteins by Direct Coupling of CHARMM and PRIMO Force Fields.

ABSTRACT: Hybrid all-atom/coarse-grained (AA/CG) simulations of proteins offer a computationally efficient compromise where atomistic details are only applied to biologically relevant regions while benefiting from the speedup of treating the remaining parts of a given system at the CG level. The recently developed CG model, PRIMO, allows a direct coupling with an atomistic force field with no additional modifications or coupling terms and the ability to carry out dynamic simulations without any restraints on secondary or tertiary structures. A hybrid AA/CG scheme based on combining all-atom CHARMM and coarse-grained PRIMO representations was validated via molecular dynamics and replica exchange simulations of soluble and membrane proteins. The AA/CG scheme was also tested in the calculation of the f

SUBMITTER: Kar P 

PROVIDER: S-EPMC5685893 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature