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In the PTE\u2010PON complex, Zn<jats:sub>\u03b1<\/jats:sub> and Zn<jats:sub>\u03b2<\/jats:sub> in the active site are five\u2010 and six\u2010coordinated, respectively, while both zinc ions are six coordinated with the Zn<jats:sub>\u03b1<\/jats:sub>\u2010bound water molecule (WT1) for the PTE\u2010PIN system. The hydrolytic reactions for PON and PIN are respectively driven by the nucleophilic attack of the bridging\u2010OH<jats:sup>\u2212<\/jats:sup> and the Zn<jats:sub>\u03b1<\/jats:sub>\u2010bound water molecule on the phosphorus center of substrate, and the two\u2010step hydrolytic process is predicted to be the rate\u2010limiting step with the energy spans of 13.8 and 14.4\u2005kcal\/mol for PON and PIN, respectively. The computational studies reveal that the presence of the Zn<jats:sub>\u03b1<\/jats:sub>\u2010bound water molecule depends on the structural feature of substrates characterized by P=O and P=S, which determines the hydrolytic mechanism and efficiency for the degradation of organophosphorus pesticides by PTE.<\/jats:p>","DOI":"10.1002\/asia.202200439","type":"journal-article","created":{"date-parts":[[2022,5,19]],"date-time":"2022-05-19T03:35:18Z","timestamp":1652931318000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Water\u2010Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM\/MM and MD Simulations"],"prefix":"10.1002","volume":"17","author":[{"given":"Yuzhuang","family":"Fu","sequence":"first","affiliation":[{"name":"College of Chemistry and Chemical Engineering Xiamen University  360015 Xiamen P.\u2005R. 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