Self-guided Langevin dynamics via generalized Langevin equation

Journal of Computational Chemistry

Volumn 37, Issue 6, 2016, Pages 595-601

  Wu, Xiongwu ^a   Brooks, Bernard R ^a   Vanden Eijnden, Eric ^b  

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

^b NEW YORK UNIVERSITY   (United States)

Author keywords

canonical ensemble; conformational sampling; generalized Langevin equation; molecular simulation; self guided Langevin dynamics

Indexed keywords

AMINO ACIDS; DYNAMICS; MOLECULAR STRUCTURE;

CANONICAL ENSEMBLE; CONFORMATIONAL SAMPLINGS; GENERALIZED LANGEVIN EQUATION; LANGEVIN DYNAMICS; MOLECULAR SIMULATIONS;

DIFFERENTIAL EQUATIONS;

ALANYLALANINE; ARGON; DIPEPTIDE;

ALGORITHM; CHEMISTRY; MOLECULAR DYNAMICS; THERMODYNAMICS;

ALGORITHMS; ARGON; DIPEPTIDES; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS;

EID: 84959533771     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.24015     Document Type: Article

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