利用多尺度计算化学方法解析酶的底物结合模式、结构-功能关系，开发酶理性设计改造新策略。具体研究内容包括：酶催化机制解析；酶的理性设计与改造。
代表论著
完整论文列表见：Hao Su (0000-0002-0178-6610) (orcid.org)
1. Hao Su, Marten S. G. Ahlquist*
Nonbonded Zr4+ and Hf4+ Models for Simulations of Condensed Phase Metal–Organic Frameworks. J. Phys. Chem. C, 2021, 125, 11, 6471–6478.
2. Hao Su, Binju Wang* and Sason Shaik*
Quantum-Mechanical/Molecular-Mechanical Studies of CYP11A1-Catalyzed Biosynthesis of Pregnenolone from Cholesterol Reveal a C–C Bond Cleavage Reaction That Occurs by a Compound I-Mediated Electron Transfer
J. Am. Chem. Soc., 2019, 141, 51, 20079–20088.
3. Hao Su, Guangcai Ma and Yongjun Liu*
Theoretical Insights into the Mechanism and Stereoselectivity of Olefin Cyclopropanation Catalyzed by Two Engineered Cytochrome P450 Enzymes
Inorg. Chem., 2018, 57, 11738-11745.
4. Hao Su, Guangcai Ma and Yongjun Liu*
Quantum Mechanics/Molecular Mechanics Study on the Catalytic Mechanism of Non-Heme Dioxygenase AsqJ
ACS Catal., 2017, 7, 5534–5543.
5. Hao Su, Xiang Sheng and Yongjun Liu*
Exploring the Substrate Specificity and Catalytic Mechanism of Imidazolonepropionase (HutI) from Bacillus subtilis.
Phys. Chem. Chem. Phys., 2016,18, 27928-27938.
6. Hao Su, Xiang Sheng and Yongjun Liu*
Insights into the Catalytic Mechanism of N-acetylglucosaminidase Glycoside Hydrolase from Bacillus subtilis: a QM/MM study.
Org. Biomol. Chem., 2016, 14, 3432–3442.
7. Hao Su, Lihua Dong and Yongjun Liu*
A QM/MM study of the catalytic mechanism of α-1, 4-glucan lyase from the red seaweed Gracilariopsis lemaneiformis.
RSC Adv., 2014, 4, 54398-54408.
8. Haibo Wu, Hao Su, Erik Schulze, et al. M？rten S. G. Ahlquist and Pher G. Andersson*
Site- and Enantioselective Iridium-Catalyzed Desymmetric Mono-Hydrogenation of 1,4-Dienes.
Angew. Chem. Int. Ed. 2021, 60,19428–19434.
9. Jianping Yang, Luca Massaro, Suppachai Krajangsri, Thishana Singh, Hao Su, Emanuele Silvi, Sudipta Ponra, Lars Eriksson, Marten S. G. Ahlquist, and Pher G. Andersson* Combined Theoretical and Experimental Studies Unravel Multiple Pathways to Convergent Asymmetric Hydrogenation of Enamides.
J. Am. Chem. Soc. 2021, 143, 21594-21603.
