How to complete the tautomerization and substrate-assisted activation prior to C–C bond fission by <i>meta</i>-cleavage product hydrolase LigY?

Wang, Junjie; Tang, Xiaowen; Zhang, Yixin; Li, Yanwei; Zhu, Ledong; Zhang, Qingzhu; Wang, Wenxing

doi:10.1039/d0cy01102a

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Qm/mm Simulations Of Biomolecules1

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2023

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“…[128][129][130] Environmental chemistry is an increasingly prominent topic for QM/MM simulations, which have been used to investigate biodegradation of pesticides, [131][132][133] plastics, 134,135 and other hazardous pollutants. [136][137][138][139][140][141][142] Feng et al used ChemShell to study the degradation of polyethylene terephthalate (PET), 143 comparing the common features of reactions catalysed by the enzymes IsPETase and IsMHETase and analysing the structural characteristics that affect catalytic activity, pointing the way to the design of more efficient enzymes for plastic recycling.…”

Section: Qm/mm Simulations Of Biomoleculesmentioning

confidence: 99%