The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations

Biochemistry

Volumn 46, Issue 46, 2007, Pages 13352-13369

  Wong, Kin Yiu ^a   Gao, Jiali ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FREE ENERGY; HYDROLYSIS; MOLECULAR MECHANICS; QUANTUM THEORY;

BINDING POCKET; HYDROXIDE ION; PHOSPHOTRIESTERASE (PTE); ZINC IONS;

MOLECULAR DYNAMICS;

PARAOXON; PHOSPHOTRIESTERASE; ZINC ION;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; ENZYME MECHANISM; HYDROLYSIS; MICHAELIS CONSTANT; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS;

BINDING SITES; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HYDROGEN BONDING; HYDROGEN-ION CONCENTRATION; HYDROLYSIS; INSECTICIDES; KINETICS; MODELS, MOLECULAR; PARAOXON; PHOSPHORIC TRIESTER HYDROLASES; THERMODYNAMICS;

EID: 36248990205     PISSN: 00062960     EISSN: None     Source Type: Journal    
DOI: 10.1021/bi700460c     Document Type: Article

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