Hydrolysis mechanism of carbamate methomyl by a novel esterase peste: a qm/mm approach

HIGHLIGHTS

• who: Zijian Wang and collaborators from the Big Data Research Center for Ecology and Environment, Environment Research Institute, Shandong University, Qingdao, China have published the research: Hydrolysis Mechanism of Carbamate Methomyl by a Novel Esterase PestE: A QM/MM Approach, in the Journal: (JOURNAL) of 17/Oct/2020
• what: Using MD and QM/MM approaches, we have elucidated the hydrolysis mechanism and the structural details of esterase PestE reacting with environmental pollutant methomyl.
• how: The results indicated that the barrier of the rate-determining step of the reaction is 15.4 kcal/mol . . .
  

   

  

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