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Citation: Yingying Wang, Yang Yu. 基于统计能量分析的酶催化机理探究：以丝氨酸水解酶为例[J]. University Chemistry, ;2026, 41(9): 373-381. doi: 10.12461/PKU.DXHX202508066 shu

基于统计能量分析的酶催化机理探究：以丝氨酸水解酶为例

Yingying Wang ,
Yang Yu ^,

School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 102488, China

Corresponding author: Yang Yu, yangyu1@bit.edu.cn
Received Date: 19 August 2025
Revised Date: 30 September 2025

随着以AlphaFold为代表的人工智能方法和结构生物信息学工具的普及，如何在生物化学教学中培养学生利用蛋白质结构大数据开展定量分析的能力成为新的挑战。本文构建了一个以丝氨酸水解酶为模型的教学案例，将统计力学原理、氨基酸残基旋转异构体库、玻尔兹曼概率-能量关系及酶催化过渡态理论有机结合，指导学生通过分析丝氨酸水解酶不同状态(无配体状态、底物类似物、过渡态类似物)蛋白质结构中催化残基的二面角分布，计算构象偏好对应的统计能量，并由统计能量变化推算酶催化加速倍数。本案例不仅强化了学生的数据库检索、统计分析与编程能力，还加深了对“基态去稳定化”这一酶催化机制的理解，为未来参与蛋白质设计与计算酶工程研究打下了基础。
- Serine hydrolase,
- Dihedral angle distribution,
- Statistical energy,
- Ground state destabilization,
- Transition state
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