AWE-WQ: Fast-forwarding molecular dynamics using the accelerated weighted ensemble

Journal of Chemical Information and Modeling

Volumn 54, Issue 10, 2014, Pages 3033-3043

  Abdul Wahid, Badi' ^a   Feng, Haoyun ^a   Rajan, Dinesh ^a   Costaouec, Ronan ^b   Darve, Eric ^b   Thain, Douglas ^a   Izaguirre, Jesús A ^a  

^a University of Notre Dame   (United States)

^b Stanford University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GRAPHICS PROCESSING UNIT; PROGRAM PROCESSORS; REACTION RATES;

AGGREGATE PERFORMANCE; BIOMOLECULAR SYSTEM; CONFORMATIONAL SPACE; GRAPHICAL PROCESSING UNIT (GPUS); HETEROGENEOUS CLUSTERS; HETEROGENEOUS RESOURCES; HIGH-ENERGY BARRIERS; SCALABLE IMPLEMENTATION;

MOLECULAR DYNAMICS;

PROTEIN; TRYPTOPHAN;

ALGORITHM; CHEMISTRY; COMPUTER SYSTEM; MOLECULAR DYNAMICS; PROTEIN FOLDING; PROTEIN TERTIARY STRUCTURE; PROTEIN UNFOLDING; THERMODYNAMICS;

ALGORITHMS; COMPUTER SYSTEMS; MOLECULAR DYNAMICS SIMULATION; PROTEIN FOLDING; PROTEIN STRUCTURE, TERTIARY; PROTEIN UNFOLDING; PROTEINS; THERMODYNAMICS; TRYPTOPHAN;

EID: 84908234198     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500321g     Document Type: Article

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