Free-energy landscape for β hairpin folding from combined parallel tempering and metadynamics

Journal of the American Chemical Society

Volumn 128, Issue 41, 2006, Pages 13435-13441

  Bussi, Giovanni ^a   Gervasio, Francesco Luigi ^a   Laio, Alessandro ^a,b   Parrinello, Michele ^a  

^a ETH ZURICH   (Switzerland)

^b SISSA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ENTHALPY; ENTROPY; TEMPERING; WATER;

HAIRPIN FOLDING; LANDSCAPE; METADYNAMICS; PARALLEL TEMPERING;

FREE ENERGY;

WATER;

ARTICLE; BETA SHEET; CALCULATION; ENERGY; ENTHALPY; ENTROPY; METADYNAMICS; MOLECULAR DYNAMICS; PARALLEL TEMPERING; PROTEIN CONFORMATION; PROTEIN FOLDING;

ALGORITHMS; COMPUTER SIMULATION; HYDROGEN BONDING; PEPTIDES; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN STRUCTURE, SECONDARY; THERMODYNAMICS; WATER;

EID: 33750040264     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja062463w     Document Type: Article

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