Robust identification of binding hot spots using continuum electrostatics: Application to hen egg-white lysozyme

Journal of the American Chemical Society

Volumn 133, Issue 51, 2011, Pages 20668-20671

  Hall, David H ^a   Grove, Laurie E ^b   Yueh, Christine ^a   Ngan, Chi Ho ^a   Kozakov, Dima ^a   Vajda, Sandor ^a  

^a BOSTON UNIVERSITY   (United States)

^b WENTWORTH INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING AFFINITIES; COMPLETE INFORMATION; CONFORMATIONAL DIFFERENCES; EMPIRICAL ENERGY FUNCTION; ENERGY EVALUATION; ENERGY EXPRESSION; GLOBAL SAMPLING; HEN EGG WHITE LYSOZYME; HOT SPOT; OFF-GRIDS; OVERLAPPING CLUSTERS; PROBE MOLECULES; PROBE POSITION; ROBUST IDENTIFICATION; SCREENING APPROACHES; SMALL ORGANIC MOLECULES; TARGET PROTEINS; X-RAY STRUCTURE;

BINDING SITES; COMPUTATIONAL METHODS; DISSOCIATION; ELECTROSTATICS; ENZYMES; FAST FOURIER TRANSFORMS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORGANIC SOLVENTS; PROBES; PROTEINS; X RAY CRYSTALLOGRAPHY;

BINDING ENERGY;

EGG WHITE; LYSOZYME; POLYSACCHARIDE;

ARTICLE; BINDING AFFINITY; BINDING SITE; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; HOT SPOT; NONHUMAN; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN CARBOHYDRATE INTERACTION; PROTEIN CONFORMATION; STATIC ELECTRICITY; X RAY CRYSTALLOGRAPHY;

ANIMALS; BINDING SITES; CHICKENS; CRYSTALLOGRAPHY, X-RAY; LIGANDS; MODELS, MOLECULAR; MURAMIDASE; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PROTEIN BINDING; STATIC ELECTRICITY;

EID: 84555195240     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja207914y     Document Type: Article

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