Hydrolysis Mechanism of Carbamate Methomyl by a Novel Esterase PestE: A QM/MM Approach

Hydrolysis Mechanism of Carbamate Methomyl by a Novel Esterase PestE: A QM/MM Approach

Methomyl is one of the most important carbamates that has caused potential hazardous effects on both human beings and the environment. Here, we systematically investigated the hydrolysis mechanism of methomyl catalyzed by esterase PestE using molecular dynamics simulations (MD) and quantum mechanics...

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Bibliographic Details
Main Authors: Zijian Wang, Qingzhu Zhang, Guoqiang Wang, Wenxing Wang, Qiao Wang
Format: Article
Language:English
Published: MDPI AG 2022-12-01
Series:International Journal of Molecular Sciences
Subjects:
methomyl
hydrolysis
esterase
biotransformation
nucleophilic attack
quantum mechanics/molecular mechanics
Online Access:https://www.mdpi.com/1422-0067/24/1/433

Internet

https://www.mdpi.com/1422-0067/24/1/433

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