Water-Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations,Chemistry - An Asian Journal

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Water-Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations
Chemistry - An Asian Journal ( IF 3.5 ) Pub Date : 2022-05-19 , DOI: 10.1002/asia.202200439
Yuzhuang Fu ₁ , Fangfang Fan ₂ , Binju Wang ₁ , Zexing Cao ₁

Affiliation

The presence of the Zn_α-bound water molecule (WT1) depends on the structural feature of substrates characterized by P=O and P=S, which determines the hydrolytic mechanism for the degradation of pesticides PON and PIN by PTE.

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