The role of water molecules in computational drug design

Current Topics in Medicinal Chemistry

Volumn 10, Issue 1, 2010, Pages 55-66

  De Beer, Stephanie B A ^a   Vermeulen, Nico P E ^a   Oostenbrink, Chris ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

Free energy calculation; Molecular docking; Molecular dynamics simulation; Water bridges

Indexed keywords

KYNOSTATIN 272; SOLVENT; WATER;

AQUEOUS SOLUTION; BINDING AFFINITY; COMPLEX FORMATION; CRYSTAL STRUCTURE; DRUG DESIGN; ENERGY; ENTROPY; HYDROGEN BOND; LIGAND BINDING; MACROMOLECULE; MATHEMATICAL MODEL; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR LIBRARY; PROTEIN INTERACTION; REVIEW; SIMULATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

BINDING SITES; COMPUTER-AIDED DESIGN; DRUG DESIGN; MOLECULAR DYNAMICS SIMULATION; PHARMACEUTICAL PREPARATIONS; PROTEINS; WATER;

EID: 77949358478     PISSN: 15680266     EISSN: None     Source Type: Journal    
DOI: 10.2174/156802610790232288     Document Type: Review

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