REACH: A program for coarse-grained biomolecular simulation
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https://elsevier.digitalcommonsdata.com/datasets/yrsf8mtshy
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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)
创建时间：
2019-11-11
