AutoDock4Zn: An improved AutoDock force field for small-molecule docking to zinc metalloproteins

Journal of Chemical Information and Modeling

Volumn 54, Issue 8, 2014, Pages 2371-2379

  Santos Martins, Diogo ^a,b   Forli, Stefano ^a   Ramos, Maria João ^b   Olson, Arthur J ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b UNIVERSITY OF PORTO   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; DIAGNOSIS; ENZYMES; FREE ENERGY; LIGANDS; MOLECULES; NEURODEGENERATIVE DISEASES;

ACCURATE PREDICTION; ALZHEIMER'S DISEASE; BACTERIAL INFECTIONS; COMPUTATIONAL DOCKINGS; COORDINATING LIGANDS; FREE ENERGY OF BINDING; GEOMETRIC COMPONENT; ROOT MEAN SQUARE DEVIATIONS;

ZINC;

COORDINATION COMPOUND; LIGAND; METALLOPROTEIN; PROTEIN BINDING; ZINC;

BINDING SITE; CHEMISTRY; COMPUTER PROGRAM; HUMAN; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

BINDING SITES; COORDINATION COMPLEXES; CRYSTALLOGRAPHY, X-RAY; HUMANS; LIGANDS; METALLOPROTEINS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; SOFTWARE; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; ZINC;

EID: 84906569752     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500209e     Document Type: Article

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