Rapid exploration of configuration space with diffusion-map-directed molecular dynamics

Journal of Physical Chemistry B

Volumn 117, Issue 42, 2013, Pages 12769-12776

  Zheng, Wenwei ^a   Rohrdanz, Mary A ^a   Clementi, Cecilia ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; COMPUTATIONAL CHEMISTRY; DIFFUSION; FREE ENERGY; MACROMOLECULES; REACTION KINETICS; WAVE FUNCTIONS;

COMPUTATIONAL RESOURCES; CONFIGURATION SPACE; CONFIGURATIONAL SPACES; EQUILIBRIUM DISTRIBUTIONS; EQUILIBRIUM FREE ENERGY; MACROMOLECULAR SYSTEMS; MOLECULAR CONFIGURATIONS; REACTION COORDINATES;

MOLECULAR DYNAMICS;

ALANINE; DIPEPTIDE;

ARTICLE; CHEMISTRY; DIFFUSION; HYDROGEN BOND; MOLECULAR DYNAMICS; PROTEIN FOLDING; TEMPERATURE; THERMODYNAMICS;

ALANINE; DIFFUSION; DIPEPTIDES; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; PROTEIN FOLDING; TEMPERATURE; THERMODYNAMICS;

EID: 84886690301     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp401911h     Document Type: Article

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