QM/MM calculations in drug discovery: A useful method for studying binding phenomena?

Journal of Chemical Information and Modeling

Volumn 49, Issue 3, 2009, Pages 670-677

  Gleeson, M Paul ^a   Gleeson, Duangkamol ^b  

^a GlaxoSmith Kline Medicines Research Centre   (Germany)

^b KING MONGKUT'S INSTITUTE OF TECHNOLOGY LADKRABANG   (Thailand)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; CONFORMATIONS; PROTEINS; SCAFFOLDS (BIOLOGY);

BINDING CONFORMATIONS; CONFORMATIONAL SAMPLINGS; DRUG DISCOVERY; LIGAND COMPLEXES; MEDICINAL CHEMISTRY; PHARMACEUTICAL DRUGS; QM/MM CALCULATIONS; STANDARD HARDWARE;

BINDING SITES;

ARTICLE; CHEMICAL STRUCTURE; DRUG DESIGN; QUANTUM THEORY;

DRUG DESIGN; MODELS, MOLECULAR; QUANTUM THEORY;

EID: 65349110014     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci800419j     Document Type: Article

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