The MPSim-Dock hierarchical docking algorithm: Application to the eight trypsin inhibitor cocrystals

Journal of Computational Chemistry

Volumn 26, Issue 1, 2005, Pages 48-71

  Cho, Art E ^a,b   Wendel, John A ^a   Vaidehi, Nagarajan ^a   Kekenes Huskey, Peter M ^a   Floriano, Wely B ^a   Maiti, Prabal K ^a   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

Clustering; Conformational search; Enrichment; Protein ligand docking; Trypsin cocrystals

Indexed keywords

CLUSTERING; CONFORMATIONAL SEARCH; ENRICHMENT; PROTEIN-LIGAND DOCKING; TRYPSIN COCRYSTALS;

ALGORITHMS; BINDING ENERGY; BLAST ENRICHMENT; CRYSTALLIZATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PROTEINS;

DOCKING;

LIGAND; TRYPSIN INHIBITOR;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; PHYSIOLOGY; PROTEIN BINDING; PROTEIN DATABASE; STATISTICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; COMPUTER SIMULATION; CRYSTALLIZATION; CRYSTALLOGRAPHY, X-RAY; DATABASES, PROTEIN; LIGANDS; MOLECULAR STRUCTURE; PROTEIN BINDING; TRYPSIN INHIBITORS;

EID: 11144313018     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20118     Document Type: Article

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