• 酶催化机理与设计       

       Enzymatic Catalysis: Mechanisms and Design

基于分子动力学、Thozyme模拟，QM/MM多尺度建模与 AI 辅助分析，解析生物催化体系的反应调控机制，尤其是金属酶的电子结构与选择性来源；构建“计算解析—AI设计—实验迭代”闭环平台，实现酶的理性改造与开发。

We investigate enzymatic reaction mechanisms using multiscale computational approaches, including QM/MM and molecular dynamics simulations. Our work focuses on how protein microenvironments regulate electronic structure, spin states, and reactivity, enabling mechanism-guided design of artificial metalloenzymes and biocatalysts.

• 3d金属多自旋催化机制

      3d Transition Metal Catalysis: Multistate Electronic Structure and Mechanisms

结合量子化学与高精度从头计算，揭示廉价金属复杂电子态参与催化的反应机理；构建自旋态与微环境中等多维反应条件的定量关联模型，发展可调控，可预测的催化体系。

We study the electronic structure and reactivity of 3d transition metal catalysts, with an emphasis on multistate reactivity and spin crossover processes. By combining density functional theory and high-level electronic structure methods, we aim to elucidate catalytic mechanisms and control reactivity in complex metal-catalyzed transformations.