The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

Volumn 73, Issue 2, 2017, Pages 188-194

  Kurczab, Rafał ^a  

^a INSTITUTE OF PHARMACOLOGY   (Poland)

Author keywords

halogen bond; MM GBSA free energy calculation; QM MM docking; scoring function

Indexed keywords

BINDING ENERGY; BINS; COMPLEXATION; FREE ENERGY; GEOMETRY; LIGANDS; MECHANICS; MOLECULAR MODELING; PROTEINS; QUANTUM THEORY; HALOGEN COMPOUNDS;

BINDING FREE ENERGY; FORCE FIELD PARAMETERIZATION; FREE-ENERGY CALCULATIONS; GENERALIZED BORN/SURFACE AREA; HALOGEN BONDS; PROTEIN-LIGAND COMPLEXES; QUANTUM MECHANICS/MOLECULAR MECHANICS; SCORING FUNCTIONS;

HALOGEN COMPOUNDS; FREE ENERGY;

EID: 85017134993     PISSN: 20525192     EISSN: 20525206     Source Type: Journal    
DOI: 10.1107/S205252061700138X     Document Type: Article

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