QM methods in structure based design: Utility in probing protein-ligand interactions

Journal of Molecular Graphics and Modelling

Volumn 29, Issue 4, 2010, Pages 507-517

  Gleeson, M Paul ^a   Hannongbua, Supa ^a   Gleeson, Duangkamol ^b  

^a KASETSART UNIVERSITY   (Thailand)

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

Author keywords

Hydrogen bond strength; Kinase inhibitors; QM; QM MM; Structure based design

Indexed keywords

HYDROGEN BOND STRENGTH; KINASE INHIBITORS; QM; QM/MM; STRUCTURE-BASED DESIGNS;

BOND STRENGTH (MATERIALS); COMPLEXATION; HYDROGEN; HYDROGEN BONDS; LIGANDS; PROTEINS;

STRUCTURAL DESIGN;

PHOSPHOTRANSFERASE INHIBITOR;

ARTICLE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG PROTEIN BINDING; DRUG STRUCTURE; HYDROGEN BOND; LIGAND BINDING; MOLECULAR PROBE; PRIORITY JOURNAL; QUANTUM MECHANICS; RELIABILITY; THEORETICAL MODEL;

CRYSTALLOGRAPHY, X-RAY; DATABASES, PROTEIN; DRUG DESIGN; HYDROGEN BONDING; LIGANDS; MECHANICAL PHENOMENA; MODELS, MOLECULAR; PROTEIN KINASE INHIBITORS; PROTEIN KINASES; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS;

EID: 78650514818     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.09.012     Document Type: Article

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