FDS: Flexible ligand and receptor docking with a continuum solvent model and soft-core energy function

Journal of Computational Chemistry

Volumn 24, Issue 13, 2003, Pages 1637-1656

  Taylor, Richard D ^a,c   Jewsbury, Philip J ^b   Essex, Jonathan W ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^b ASTRAZENECA   (United Kingdom)

^c ASTEX PHARMACEUTICALS   (United Kingdom)

Author keywords

Flexible ligand docking; Flexible protein; GB SA; Monte Carlo; Rotamer library

Indexed keywords

ALGORITHMS; COMPUTATIONAL GEOMETRY; COMPUTER SIMULATION; GRAPH THEORY; HYDROGEN BONDS; MATHEMATICAL MODELS; MONTE CARLO METHODS; PROTEINS; RECURSIVE FUNCTIONS;

ARABINOSE BINDING PROTEIN; FLEXIBLE LIGAND; MOLECULAR MECHANICS; POTENTIAL ENERGY FUNCTION;

MOLECULAR BIOLOGY;

AMINO ACID; ARAF PROTEIN, E COLI; CARRIER PROTEIN; ESCHERICHIA COLI PROTEIN; LIGAND; PROTEIN;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; MONTE CARLO METHOD; PROTEIN CONFORMATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; AMINO ACIDS; CARRIER PROTEINS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ESCHERICHIA COLI PROTEINS; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; MONTE CARLO METHOD; PROTEIN CONFORMATION; PROTEINS; THERMODYNAMICS;

EID: 0042282803     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10295     Document Type: Article

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