Rank-ordering protein-ligand binding affinity by a quantum mechanics/molecular mechanics/Poisson-Boltzmann-surface area model

Journal of Chemical Physics

Volumn 126, Issue 2, 2007, Pages

  Wang, Mingliang ^a,b   Wong, Chung F ^a  

^a UNIVERSITY OF MISSOURI ST LOUIS   (United States)

^b SHENZHEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING AFFINITY; KOHN-SHAM EQUATION; LIGANDS; MOLECULAR MECHANICS; SOLVENT REACTION FIELDS (SRF);

ELECTROSTATICS; MATHEMATICAL MODELS; PERMITTIVITY; POISSON EQUATION; POLARIZATION; QUANTUM THEORY;

PROTEINS;

AZEPINE DERIVATIVE; BALANOL; CYCLIC AMP DEPENDENT PROTEIN KINASE; HYDROXYBENZOIC ACID DERIVATIVE; LIGAND;

ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; MECHANICS; PROTEIN BINDING; QUANTUM THEORY;

AZEPINES; BINDING SITES; COMPUTER SIMULATION; CYCLIC AMP-DEPENDENT PROTEIN KINASES; HYDROXYBENZOIC ACIDS; LIGANDS; MECHANICS; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN BINDING; QUANTUM THEORY;

EID: 33846191945     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2423029     Document Type: Article

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