Flexible docking in solution using metadynamics

Journal of the American Chemical Society

Volumn 127, Issue 8, 2005, Pages 2600-2607

  Gervasio, Francesco Luigi ^a   Laio, Alessandro ^a   Parrinello, Michele ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; DOCKING; ENZYMES; FREE ENERGY; MOLECULAR STRUCTURE; SOLUTIONS;

BENZAMIDINE; FREE ENERGY SURFACES; LIGANDS; METADYNAMICS;

MOLECULAR DYNAMICS;

BENZAMIDINE; CHLOROBENZAMIDINE; CYCLIN DEPENDENT KINASE 2; IMMUNOGLOBULIN; LIGAND; PHOSPHORYLCHOLINE; STAUROSPORINE; TRYPSIN; UNCLASSIFIED DRUG; WATER;

ARTICLE; ENERGY; MOLECULAR DYNAMICS; MONTE CARLO METHOD; THERMODYNAMICS;

BENZAMIDINES; CDC2-CDC28 KINASES; COMPUTER SIMULATION; CYCLIN-DEPENDENT KINASE 2; IMMUNOGLOBULINS; KINETICS; LIGANDS; MODELS, MOLECULAR; PHOSPHORYLCHOLINE; STAUROSPORINE; THERMODYNAMICS; TRYPSIN;

EID: 14744276066     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0445950     Document Type: Article

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