Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites

Journal of Computational Chemistry

Volumn 27, Issue 16, 2006, Pages 1899-1907

  Bhat, Sathesh ^a   Sulea, Traian ^b   Purisima, Enrico O ^a,b  

^a MCGILL UNIVERSITY   (Canada)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

Charge optimization; Charge selectivity; COX2 inhibitor; Optimal charge; Protein ligand binding

Indexed keywords

ELECTRIC CHARGE; ENZYME INHIBITION; ENZYME KINETICS; PERTURBATION TECHNIQUES;

ATOMIC CHARGE; CHARGE OPTIMIZATION; CHARGE SELECTIVITY; PROTEIN LIGAND BINDING;

ENZYMES;

CARBONATE DEHYDRATASE II; CELECOXIB; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITOR; LIGAND; PYRAZOLE DERIVATIVE; SULFONAMIDE;

ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PROTEIN BINDING; STRUCTURE ACTIVITY RELATION;

BINDING SITES; CARBONIC ANHYDRASE II; COMPUTER SIMULATION; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITORS; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; PYRAZOLES; STRUCTURE-ACTIVITY RELATIONSHIP; SULFONAMIDES;

EID: 33751219247     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20481     Document Type: Article

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