Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamics

Journal of Computational Chemistry

Volumn 30, Issue 11, 2009, Pages 1719-1725

  Fajer, Mikolai ^a   Swift, Robert V ^a   McCammon, J Andrew ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Enhanced sampling; Free energy; Molecular dynamics simulation; Replica exchange; Thermodynamics

Indexed keywords

ACCELERATED MOLECULAR DYNAMICS; BENNETT ACCEPTANCE RATIO; ENHANCED SAMPLING; EQUILIBRIUM DATA; MOLECULAR DYNAMICS SIMULATION; MULTI STATE; REPLICA EXCHANGE; STATISTICAL PROBLEMS; WEIGHTED HISTOGRAM ANALYSIS METHOD;

DYNAMICS; FREE ENERGY; MOLECULAR MECHANICS; SAMPLING; THERMODYNAMICS;

MOLECULAR DYNAMICS;

BUTANE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; THERMODYNAMICS;

BUTANES; COMPUTER SIMULATION; MODELS, CHEMICAL; MOLECULAR CONFORMATION; THERMODYNAMICS;

EID: 67650498345     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21285     Document Type: Article

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