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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 Znα-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.

中文翻译:

磷酸三酯酶降解农药对氧磷和对硫磷的水调节机制:来自 QM/MM 和 MD 模拟的见解

Zn α结合水分子(WT1)的存在取决于以 P=O 和 P=S 为特征的底物的结构特征,这决定了 PTE 降解农药 PON 和 PIN 的水解机理。
更新日期:2022-05-19
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