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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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Detalles Bibliográficos
Autores principales:	Wang, Zijian, Zhang, Qingzhu, Wang, Guoqiang, Wang, Wenxing, Wang, Qiao
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9820155/ https://www.ncbi.nlm.nih.gov/pubmed/36613879 http://dx.doi.org/10.3390/ijms24010433

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