Impacts of QM Region Size and Conformation Number on Modelling Enzyme Reactions: A Case Study of Polyethylene Terephthalate Hydrolase

Mingna Zheng,Yanwei Li,Qingzhu Zhang,Wenxing Wang

Physical Chemistry Chemical Physics（2023）

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摘要

Both QM region sizes and conformation numbers have an impact on modelling enzyme reactions. The convergence behavior of energy barriers and features with respect to the QM region size can be accelerated by considering multiple conformations.

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关键词

enzyme reactions,qm region size,conformation number

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