Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: Application to the folding of a mini-protein, chignolin

Journal of Computational Chemistry

Volumn 36, Issue 10, 2015, Pages 763-772

  Harada, Ryuhei ^a,b   Takano, Yu ^b,c   Shigeta, Yasuteru ^a,b  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c OSAKA UNIVERSITY   (Japan)

Author keywords

conformational sampling; conformational transitions; extractions of biologically rare events; massively parallel computing; structural predictions

Indexed keywords

ALGORITHMS; BIOINFORMATICS; MOLECULAR DYNAMICS; PARALLEL ARCHITECTURES; PROTEINS; TABU SEARCH;

CONFORMATIONAL SAMPLINGS; CONFORMATIONAL TRANSITIONS; FREE ENERGY LANDSCAPE; FREE-ENERGY CALCULATIONS; MASSIVELY PARALLEL COMPUTING; MOLECULAR DYNAMICS SIMULATIONS; ROOT MEAN SQUARE DEVIATIONS; TABOO SEARCH ALGORITHM;

FREE ENERGY;

CHIGNOLIN; OLIGOPEPTIDE;

ALGORITHM; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; PROTEIN FOLDING; THERMODYNAMICS;

ALGORITHMS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; OLIGOPEPTIDES; PROTEIN CONFORMATION; PROTEIN FOLDING; THERMODYNAMICS;

EID: 84924330654     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23854     Document Type: Article

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