Exploring the protein folding free energy landscape: Coupling replica exchange method with P3ME/RESPA algorithm

Journal of Molecular Graphics and Modelling

Volumn 22, Issue 5, 2004, Pages 451-463

  Zhou, Ruhong ^a,b  

^a IBM T J WATSON RESEARCH CENTER   (United States)

^b Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

Conformation space sampling; Free energy landscape; Multiple time step; P3ME; Protein folding

Indexed keywords

ALGORITHMS; FREE ENERGY; MOLECULAR STRUCTURE; PROTEINS; SAMPLING; THERMAL EFFECTS; THERMODYNAMICS;

FREE ENERGY LANDSCAPE; REPLICA EXCHANGE METHOD (REM);

MOLECULAR DYNAMICS;

ALGORITHM; ATOM; CONFERENCE PAPER; ENERGY; FORCE; LOW TEMPERATURE; MATHEMATICAL COMPUTING; MOLECULAR MODEL; PRIORITY JOURNAL; PROTEIN FOLDING; PROTEIN STRUCTURE; SAMPLING; SIMULATION; SOLVATION; TEMPERATURE; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; MODELS, MOLECULAR; PROTEIN FOLDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; TEMPERATURE;

EID: 1942455253     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2003.12.011     Document Type: Conference Paper

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