A force field with discrete displaceable waters and desolvation entropy for hydrated ligand docking

Journal of Medicinal Chemistry

Volumn 55, Issue 2, 2012, Pages 623-638

  Forli, Stefano ^a   Olson, Arthur J ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NICOTINAMIDE ADENINE DINUCLEOTIDE ADENOSINE DIPHOSPHATE RIBOSYLTRANSFERASE INHIBITOR; WATER;

ACCURACY; ARTICLE; BINDING SITE; CALIBRATION; CONFORMATION; CRYSTALLOGRAPHY; ENERGY; ENTHALPY; ENTROPY; HYDRATION; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR INTERACTION; MOLECULAR MODEL; PROTEIN ANALYSIS; PROTEIN INTERACTION; RECEPTOR BINDING; X RAY DIFFRACTION;

BINDING SITES; COMPUTER SIMULATION; COORDINATION COMPLEXES; CRYSTALLOGRAPHY, X-RAY; ENTROPY; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEINS; WATER;

EID: 84856397848     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm2005145     Document Type: Article

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