REACH: A program for coarse-grained biomolecular simulation

2019-12-06T07:38:07Z (GMT) by Kei Moritsugu Jeremy C. Smith
Abstract REACH (Realistic Extension Algorithm via Covariance Hessian) is a program package for residue-scale coarse-grained biomolecular simulation. The program calculates the force constants of a residue-scale elastic network model in single-domain proteins using the variance–covariance matrix obtained from atomistic molecular dynamics simulation. Secondary-structure dependence of the force constants is integrated. The method involves self-consistent, direct mapping of atomistic simulation results o... Title of program: REACH Catalogue Id: AEDA_v1_0 Nature of problem A direct calculation of force field for residue-scale coarse-grained biomolecular simulation derived from atomistic molecular dynamics trajectory. Versions of this program held in the CPC repository in Mendeley Data AEDA_v1_0; REACH; 10.1016/j.cpc.2009.01.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)