Classification of water molecules in protein binding sites

Journal of the American Chemical Society

Volumn 129, Issue 9, 2007, Pages 2577-2587

  Barillari, Caterina ^a   Taylor, Justine ^a   Viner, Russell ^b   Essex, Jonathan W ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^b JEALOTT S HILL INTERNATIONAL RESEARCH CENTRE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

NUMERICAL ASSESSMENT; RATIONAL DRUG DESIGN; THERMODYNAMIC INTEGRATION; WATER MOLECULES;

BINDING ENERGY; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PROTEINS; THERMODYNAMICS;

WATER;

BLOOD CLOTTING FACTOR 10A; HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE; LIGAND; PROTEIN; PROTEIN OPPA; PROTEINASE; SCYTALONE DEHYDRATASE; SIALIDASE; TRYPSIN; UNCLASSIFIED DRUG; WATER;

ARTICLE; BAYES THEOREM; BINDING SITE; COMPLEX FORMATION; DOUBLE COUPLING METHOD; DRUG DESIGN; HYDROLOGY; INHIBITION KINETICS; LIGAND BINDING; MACROMOLECULE; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; MONTE CARLO METHOD; PROTEIN BINDING; THERMODYNAMICS; WATER STRUCTURE;

ALGORITHMS; COMPUTER SIMULATION; HIV PROTEASE; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEINS; SOLVENTS; STATISTICS; THERMODYNAMICS; WATER;

EID: 33847655150     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja066980q     Document Type: Article

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