Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase

Journal of Computational Chemistry

Volumn 30, Issue 15, 2009, Pages 2388-2401

  Zhang, Xin ^a,b   Wu, Ruibo ^b   Song, Lingchun ^a,b,c   Lin, Menghai ^a   Cao, Zexing ^b   Wu, Wei ^b   Mo, Yirong ^a,b  

^a WESTERN MICHIGAN UNIVERSITY   (United States)

^b XIAMEN UNIVERSITY   (China)

^c University of Minnesota   (United States)

Author keywords

Combined QM MM; Detoxification; Molecular dynamics simulation; Paraoxon; Phosphodiesterase

Indexed keywords

COMBINED QM/MM; CONFORMATIONAL ANALYSIS; ENHANCED CATALYTIC ACTIVITY; ENZYMATIC CATALYSIS; HYDROXIDE IONS; HYDROXO BRIDGES; LONG DISTANCES; MOLECULAR DYNAMICS SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; ORGANO-PHOSPHATES; PARAOXON; PHOSPHODIESTERASE; PHOSPHOROUS ATOMS; PHOSPHORYL OXYGEN; PHOSPHOTRIESTERASES; RATE-LIMITING STEPS; WHOLE PROCESS;

BINDING ENERGY; COORDINATION REACTIONS; DETOXIFICATION; DYNAMICS; HYDROGEN; HYDROGEN BONDS; METAL IONS; METHOD OF MOMENTS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; OXYGEN; PHOSPHORUS; PUMPS; ZINC;

REACTION KINETICS;

PARAOXON; PHOSPHOTRIESTERASE;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROLYSIS; METABOLISM;

CATALYSIS; COMPUTER SIMULATION; HYDROLYSIS; MODELS, CHEMICAL; PARAOXON; PHOSPHORIC TRIESTER HYDROLASES;

EID: 70349895356     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21238     Document Type: Article

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