The temperature intervals with global exchange of replicas empirical accelerated sampling method: Parameter sensitivity and extension to a complex molecular system

Journal of Computational Chemistry

Volumn 32, Issue 6, 2011, Pages 1091-1100

  Li, Xianfeng ^a   Latour, Robert A ^a  

^a Clemson University   (United States)

Author keywords

accelerated sampling; advanced sampling; molecular simulation; protein folding; replica exchange

Indexed keywords

ACCELERATED SAMPLING; ADVANCED SAMPLING; ALANINE DIPEPTIDES; AQUEOUS SOLUTIONS; BINDING DOMAIN; BOLTZMANN; COMPLEX MOLECULAR SYSTEMS; COMPLEX SYSTEMS; IMPLICIT SOLVENTS; MAXIMUM TEMPERATURE; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATION; MOLECULAR SYSTEMS; PARAMETER SENSITIVITIES; PROTEIN G; REPLICA EXCHANGE; REPLICA EXCHANGE METHOD; SAMPLING ALGORITHM; SAMPLING METHOD; SIMULATION-BASED; TEMPERATURE INTERVALS; TEMPERATURE LEVEL; TEMPERATURE RANGE;

ALGORITHMS; AMINO ACIDS; MOLECULAR STRUCTURE; PROTEIN FOLDING;

MOLECULAR DYNAMICS;

ALANINE; BACTERIAL PROTEIN; DIPEPTIDE; DRUG DERIVATIVE; IGG FC BINDING PROTEIN, STREPTOCOCCUS; IGG FC-BINDING PROTEIN, STREPTOCOCCUS;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; TEMPERATURE;

ALANINE; ALGORITHMS; BACTERIAL PROTEINS; DIPEPTIDES; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; TEMPERATURE;

EID: 79952512227     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21689     Document Type: Article

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