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The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations
Kin Yiu Wong,
Jiali Gao
Chemistry (Twin Cities)
Research output
:
Contribution to journal
›
Article
›
peer-review
130
Scopus citations
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Dive into the research topics of 'The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations'. Together they form a unique fingerprint.
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Medicine & Life Sciences
Phosphoric Triester Hydrolases
100%
Paraoxon
78%
Zinc
51%
Hydrolysis
49%
hydroxide ion
45%
Ions
33%
Molecular Dynamics Simulation
29%
Catalytic Domain
23%
Density Functional Theory
23%
Water
17%
Protons
13%
Metals
11%
Gases
11%
Enzymes
7%
Chemical Compounds
Paraoxon
72%
Simulation
33%
Hydrolysis
32%
Hydroxide
32%
Gibbs Free Energy
29%
Zinc Ion
28%
Ion
20%
Molecular Dynamics
19%
Nucleophilicity
15%
Perturbation Theory
15%
pH Value
11%
Transition State
10%
Electronic State
9%
Molecule
9%
Proton
8%
Density Functional Theory
8%
Energy
6%
Solvent
6%
Metal
5%