Force-momentum-based self-guided Langevin dynamics: A rapid sampling method that approaches the canonical ensemble

Journal of Chemical Physics

Volumn 135, Issue 20, 2011, Pages

  Wu, Xiongwu ^a   Brooks, Bernard R ^a  

^a NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL ENSEMBLE; CONFORMATIONAL DISTRIBUTION; CONFORMATIONAL SPACE; ENERGY SURFACE; ENSEMBLE AVERAGES; FREE-ENERGY CALCULATIONS; GUIDING FORCES; INTERACTION FORCES; LANGEVIN DYNAMICS; LARGE SYSTEM; MOLECULAR MOTIONS; OPTIMAL PARAMETER; PARTITION FUNCTIONS; QUANTITATIVE STUDY; RAPID SAMPLING; RECENT PROGRESS; SIMULATION METHODS; TIME-SCALES;

ENERGY BARRIERS; FREE ENERGY; PROTEIN FOLDING;

DYNAMICS;

ALANYLALANINE; DIPEPTIDE; OLIGOPEPTIDE;

ALGORITHM; ARTICLE; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; PROTEIN FOLDING; THERMODYNAMICS;

ALGORITHMS; DIPEPTIDES; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; OLIGOPEPTIDES; PROTEIN FOLDING; THERMODYNAMICS;

EID: 82555192816     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3662489     Document Type: Article

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