On-the-Fly QM/MM Docking with Attracting Cavities

Journal of Chemical Information and Modeling

Volumn 57, Issue 1, 2017, Pages 73-84

  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; ELECTROSTATICS; LIGANDS; MOLECULAR MODELING; POLARIZATION; QUANTUM THEORY;

COMPUTATIONAL COSTS; DENSITY FUNCTIONAL TIGHT BINDINGS; DIVERSE DATA SETS; DOCKING ALGORITHMS; METALLO-PROTEINS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; SELECTED METALS; SELF CONSISTENT CHARGES;

PROTEINS;

LIGAND; PROTEIN; PROTEIN BINDING;

CHEMISTRY; METABOLISM; MOLECULAR DOCKING; PROTEIN CONFORMATION; QUANTUM THEORY;

LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; QUANTUM THEORY;

EID: 85014022040     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.6b00406     Document Type: Article

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