Extension of QM/MM docking and its applications to metalloproteins

Journal of Computational Chemistry

Volumn 30, Issue 16, 2009, Pages 2609-2616

  Cho, Art E ^a   Rinaldo, David ^b  

^a Korea University   (South Korea)

^b SCHRÖDINGER INC   (United States)

Author keywords

Binding site; Density functional theory; Metalloprotein; Protein docking; QM MM method

Indexed keywords

BINDING MODES; CHARGE MODELS; DOCKING ACCURACY; DOCKING METHODS; FIXED CHARGES; FORCE FIELD PARAMETERS; METALLO-PROTEINS; METALLOPROTEIN; PARTIAL CHARGES; PROTEIN DOCKING; QM/MM METHOD; QUANTUM REGION;

ATOMS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DOCKING; METAL IONS; MOLECULAR MECHANICS; PROTEINS; TRACE ANALYSIS;

BINDING SITES;

CARBONATE DEHYDRATASE II; LIGAND; METALLOPROTEIN;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; HUMAN; METABOLISM; PROTEIN BINDING; QUANTUM THEORY;

BINDING SITES; CARBONIC ANHYDRASE II; HUMANS; LIGANDS; METALLOPROTEINS; MODELS, MOLECULAR; PROTEIN BINDING; QUANTUM THEORY;

EID: 70349934530     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21270     Document Type: Article

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