Analysis of factors influencing hydration site prediction based on molecular dynamics simulations

Journal of Chemical Information and Modeling

Volumn 54, Issue 10, 2014, Pages 2987-2995

  Yang, Ying ^a   Hu, Bingjie ^a   Lill, Markus A ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; CONFORMATIONS; FORECASTING; MOLECULAR DYNAMICS; PROTEINS; THERMODYNAMIC PROPERTIES;

BIOCHEMICAL SYSTEMS; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; PREDICTION-BASED; PROTEIN CONFORMATION; SIMULATION PROTOCOLS; SMALL MOLECULES; STRUCTURE BASED DRUG DESIGNS;

HYDRATION;

AVIAN PROTEIN; BACTERIAL PROTEIN; LYSOZYME; PYRIDOXAMINE PHOSPHATE OXIDASE; WATER;

ANIMAL; CHEMISTRY; COMPUTER INTERFACE; ENZYMOLOGY; GOOSE; METABOLISM; MOLECULAR DYNAMICS; MYCOBACTERIUM TUBERCULOSIS; PROTEIN CONFORMATION; STATISTICS AND NUMERICAL DATA; THERMODYNAMICS; TIME; X RAY CRYSTALLOGRAPHY;

ANIMALS; AVIAN PROTEINS; BACTERIAL PROTEINS; CRYSTALLOGRAPHY, X-RAY; GEESE; MOLECULAR DYNAMICS SIMULATION; MURAMIDASE; MYCOBACTERIUM TUBERCULOSIS; PROTEIN CONFORMATION; PYRIDOXAMINEPHOSPHATE OXIDASE; THERMODYNAMICS; TIME FACTORS; USER-COMPUTER INTERFACE; WATER;

EID: 84908253611     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500426q     Document Type: Article

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