Toward on-the-fly quantum mechanical/molecular mechanical (QM/MM) docking: Development and benchmark of a scoring function

Journal of Chemical Information and Modeling

Volumn 54, Issue 11, 2014, Pages 3137-3152

  Chaskar, Prasad ^a   Zoete, Vincent ^a   Röhrig, Ute F ^a  

^a SWISS INSTITUTE OF BIOINFORMATICS   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DENSITY; LIGANDS; MOLECULAR MODELING; PROTEINS; QUANTUM THEORY;

CHEMICAL EQUATIONS; COVALENT INTERACTIONS; DENSITY FUNCTIONAL TIGHT BINDINGS; DOCKING ALGORITHMS; METALLO-PROTEINS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; SCORING FUNCTIONS; SELF CONSISTENT CHARGES;

BENCHMARKING;

ADAM PROTEIN; CARBONATE DEHYDRATASE; METALLOPROTEIN; TUMOR NECROSIS FACTOR-ALPHA CONVERTASE; ZINC;

ALGORITHM; CHEMISTRY; DRUG DESIGN; METABOLISM; MOLECULAR DOCKING; PROTEIN CONFORMATION; QUALITY CONTROL; QUANTUM THEORY; THERMODYNAMICS;

ADAM PROTEINS; ALGORITHMS; BENCHMARKING; CARBONIC ANHYDRASES; DRUG DESIGN; METALLOPROTEINS; MOLECULAR DOCKING SIMULATION; PROTEIN CONFORMATION; QUANTUM THEORY; THERMODYNAMICS; ZINC;

EID: 84912569558     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5004152     Document Type: Article

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