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。

   

071010-生物化学与分子生物学
070304-物理化学

密度泛函理论计算，QM/MM，酶催化反应，量子化学
酶理性设计

2012-09--2017-06   山东大学   理学博士学位
2008-09--2012-07   山西大同大学   理学学士学位

   

2021-10~现在, 中国科学院天津工业生物技术研究所, 副研究员
2019-04~2021-06,瑞典皇家理工学院, 博士后
2017-07~2019-04,耶路撒冷希伯莱大学, 博士后

   

[1] Zhiwei Deng, 苏浩, Xiaodong Hou, Huibin Xu, Zhenbo Yuan, Xiang Sheng, 饶义剑. Mechanistic Investigation on C–C Bond Cleavage of Anthraquinone Catalyzed by an Atypical Nonheme Iron-Dependent Dioxygenase BTG13. ACS Catal.[J]. 2024, 第 2 作者14(2): 797-811, https://pubs.acs.org/doi/full/10.1021/acscatal.3c04053.
[2] Two Cytochrome P450 Enzymes Form the Tricyclic Nested Skeleton of Meroterpenoids by Sequential Oxidative Reactions. J. Am. Chem. Soc.[J]. 2024, 146(16): 11457-11464, https://pubs.acs.org/doi/full/10.1021/jacs.4c01943.
[3] Meng, Dongdong, Liu, Meixia, Su, Hao, Song, Haiyan, Chen, Lijie, Li, Qiangzi, Liu, Yanan, Zhu, Zhiguang, Liu, Weidong, Sheng, Xiang, You, Chun, Zhang, Job. Coenzyme Engineering of Glucose-6-phosphate Dehydrogenase on a Nicotinamide-Based Biomimic and Its Application as a Glucose Biosensor. ACS CATALYSIS[J]. 2023, 第 3 作者  通讯作者  13(3): 1983-1998, http://dx.doi.org/10.1021/acscatal.2c04707.
[4] Mou, Mingqi, Zhang, Chenghua, Zhang, Shiqing, Chen, Fuqiang, Su, Hao, Sheng, Xiang. Uncovering the Mechanism of Azepino-Indole Skeleton Formation via Pictet-Spengler Reaction by Strictosidine Synthase: A Quantum Chemical Investigation. CHEMISTRYOPEN[J]. 2023, 第 5 作者  通讯作者  12(6): http://dx.doi.org/10.1002/open.202300043.
[5] Yu Li, Peiyuan Yao, Shiqing Zhang, Jinhui Feng, Hao Su, Xiangtao Liu, Xiang Sheng, Qiaqing Wu, Dunming Zhu, Yanhe Ma. Creating a new benzaldehyde lyase for atom-economic synthesis of chiral 1,2,4-butanetriol and 2-aminobutane-1,4-diol from formaldehyde. CHEM CATALYSIS. 2023, 第 5 作者3(1): http://dx.doi.org/10.1016/j.checat.2022.11.006.
[6] Jianping Yang, Luca Massaro, Suppachai Krajangsri, Thishana Singh, Hao Su, Mårten S. G. Ahlquist, Pher G. Andersson. Combined Theoretical and Experimental Studies Unravel Multiple Pathways to Convergent Asymmetric Hydrogenation of Enamides. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2022, 第 5 作者143(51): 21594-21603, https://pubs.acs.org/doi/10.1021/jacs.1c09573.
[7] Chen, Fuqiang, Zhao, Yipei, Zhang, Chenghua, Wang, Wei, Gao, Jian, Li, Qian, Qin, Huimin, Dai, Yujie, Liu, Weidong, Liu, Fufeng, Su, Hao, Sheng, Xiang. A Combined Computational-Experimental Study on the Substrate Binding and Reaction Mechanism of Salicylic Acid Decarboxylase. CATALYSTS[J]. 2022, 第 11 作者  通讯作者  12(12): 
[8] Ashleigh T. Castner, Hao Su, Ben A. Johnson, Mårten S. G. Ahlquist, Sascha Ott. Microscopic Insights into Cation-Coupled Electron Hopping Transport in a Metal–Organic Framework. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2022, 第 2 作者144(13): 5910-5920, 
[9] Xuanzhong Liu, Zhenbo Yuan, Hao Su, Xiaodong Hou, Zhiwei Deng, Huibin Xu, Baodang Guo, Dejing Yin, Xiang Sheng, Yijian Rao. Molecular Basis of the Unusual Seven-Membered Methylenedioxy Bridge Formation Catalyzed by Fe (II)/α-KG-Dependent Oxygenase CTB9. ACS Catalysis[J]. 2022, 第 3 作者12(6): 3689-3699, https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04627.
[10] Wu, Haibo, Su, Hao, Schulze, Erik J, Peters, Bram B C, Nolan, Mark D, Yang, Jianping, Singh, Thishana, Ahlquist, Marten S G, Andersson, Pher G. Site- and Enantioselective Iridium-Catalyzed Desymmetric Mono-Hydrogenation of 1,4-Dienes. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2021, 第 2 作者60(35): 19428-19434, http://dx.doi.org/10.1002/anie.202107267.
[11] Su, Hao, Ahlquist, Marten S G. Nonbonded Zr4+ and Hf4+ Models for Simulations of Condensed Phase Metal-Organic Frameworks. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2021, 第 1 作者125(11): 6471-6478, https://www.webofscience.com/wos/woscc/full-record/WOS:000635441700052.
[12] Su, Hao, Wang, Binju, Shaik, Sason. 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. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2019, 第 1 作者141(51): 20079-20088, https://www.webofscience.com/wos/woscc/full-record/WOS:000505627300024.
[13] Ling, Baoping, Wang, Xiya, Su, Hao, Liu, Rutao, Liu, Yongjun. Protonation state and fine structure of the active site determine the reactivity of dehydratase: hydration and isomerization of -myrcene catalyzed by linalool dehydratase/isomerase from Castellaniella defragrans. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2018, 第 3 作者20(25): 17342-17352, https://www.webofscience.com/wos/woscc/full-record/WOS:000436571800048.
[14] Su, Hao, Ma, Guangcai, Liu, Yongjun. Theoretical Insights into the Mechanism and Stereoselectivity of Olefin Cyclopropanation Catalyzed by Two Engineered Cytochrome P450 Enzymes. INORGANIC CHEMISTRY[J]. 2018, 第 1 作者57(18): 11738-11745, https://www.webofscience.com/wos/woscc/full-record/WOS:000445165400050.
[15] Tian, Ge, Su, Hao, Liu, Yongjun. Mechanism of Sulfoxidation and C-S Bond Formation Involved in the Biosynthesis of Ergothioneine Catalyzed by Ergothioneine Synthase (EgtB). ACS CATALYSIS[J]. 2018, 第 2 作者8(7): 5875-5889, https://www.webofscience.com/wos/woscc/full-record/WOS:000438475100022.
[16] Su, Hao, Ma, Guangcai, Liu, Yongjun. Theoretical Insights into the Mechanism and Stereoselectivity of Olefin Cyclopropanation Catalyzed by Two Engineered Cytochrome P450 Enzymes. INORGANIC CHEMISTRY[J]. 2018, 第 1 作者57(18): 11738-11745, https://www.webofscience.com/wos/woscc/full-record/WOS:000445165400050.
[17] Su, Hao, Sheng, Xiang, Zhu, Wenyou, Ma, Guangcai, Liu, Yongjun. Mechanistic Insights into the Decoupled Desaturation and Epoxidation Catalyzed by Dioxygenase AsqJ Involved in the Biosynthesis of Quinolone Alkaloids. ACS CATALYSIS[J]. 2017, 第 1 作者7(8): 5534-5543, https://www.webofscience.com/wos/woscc/full-record/WOS:000407309100072.
[18] Chu, Xiaoxiao, Xu, Xin, Su, Hao, Raje, Sakthi, Angamuthu, Raja, Tung, ChenHo, Wang, Wenguang. Heteronuclear assembly of Ni-Cu dithiolato complexes: synthesis, structures, and reactivity studies. INORGANIC CHEMISTRY FRONTIERS[J]. 2017, 第 3 作者4(4): 706-711, https://www.webofscience.com/wos/woscc/full-record/WOS:000399196000015.
[19] Wang, Xiya, Su, Hao, Liu, Yongjun. Insights into the unprecedented epoxidation mechanism of fumitremorgin B endoperoxidase (FtmOx1) from Aspergillus fumigatus by QM/MM calculations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2017, 第 2 作者19(11): 7668-7677, https://www.webofscience.com/wos/woscc/full-record/WOS:000397569900026.
[20] Li, DongPeng, Wang, ZhaoYang, Su, Hao, Miao, JunYing, Zhao, BaoXiang. Fluorescence detection of endogenous bisulfite in liver cancer cells using an effective ESIPT enhanced FRET platform. CHEMICAL COMMUNICATIONS[J]. 2017, 第 3 作者53(3): 577-580, https://www.webofscience.com/wos/woscc/full-record/WOS:000391954000020.
[21] Zhao, Chenxiao, Su, Hao, Liu, Yongjun. Catalytic mechanism of acetolactate decarboxylase from Brevibacillus brevis towards both enantiomers of alpha-acetolactate. RSC ADVANCES[J]. 2016, 第 2 作者6(84): 80621-80629, https://www.webofscience.com/wos/woscc/full-record/WOS:000383903500029.
[22] Su, Hao, Sheng, Xiang, Liu, Yongjun. Exploring the substrate specificity and catalytic mechanism of imidazolonepropionase (HutI) from Bacillus subtilis. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2016, 第 1 作者18(40): 27928-27938, https://www.webofscience.com/wos/woscc/full-record/WOS:000385180600025.
[23] Lin, Beibei, Su, Hao, Ma, Guangcai, Liu, Yongjun, Hou, Qianqian. Theoretical study of the hydrolysis mechanism of dihydrocoumarin catalyzed by serum paraoxonase 1 (PON1): different roles of Glu53 and His115 for catalysis. RSC ADVANCES[J]. 2016, 第 2 作者6(65): 60376-60384, http://dx.doi.org/10.1039/c6ra09735a.
[24] Su, Hao, Sheng, Xiang, Liu, Yongjun. Insights into the catalytic mechanism of N-acetylglucosaminidase glycoside hydrolase from Bacillus subtilis: a QM/MM study. ORGANIC & BIOMOLECULAR CHEMISTRY[J]. 2016, 第 1 作者14(13): 3432-3442, https://www.webofscience.com/wos/woscc/full-record/WOS:000372795900012.
[25] Zhang, Shujun, Su, Hao, Ma, Guangcai, Liu, Yongjun. Quantum mechanics and molecular mechanics study of the reaction mechanism of quorum quenching enzyme: N-acyl homoserine lactonase with C6-HSL. RSC ADVANCES[J]. 2016, 第 2 作者6(28): 23396-23402, https://www.webofscience.com/wos/woscc/full-record/WOS:000372253200034.
[26] Su, Hao, Dong, Lihua, Liu, Yongjun. A QM/MM study of the catalytic mechanism of alpha-1,4-glucan lyase from the red seaweed Gracilariopsis lemaneiformis (vol 4, pg 54398, 2014). RSC ADVANCES. 2015, 第 1 作者5(11): 8507-8508, http://www.irgrid.ac.cn/handle/1471x/997359.
[27] Ma, Guangcai, Zhu, Wenyou, Su, Hao, Cheng, Na, Liu, Yongjun. Uncoupled Epimerization and Desaturation by Carbapenem Synthase: Mechanistic Insights from QM/MM Studies. ACS CATALYSIS[J]. 2015, 第 3 作者5(9): 5556-5566, https://www.webofscience.com/wos/woscc/full-record/WOS:000361089700066.
[28] Ma, Guangcai, Cheng, Na, Su, Hao, Liu, Yongjun. Exploring the substrate-assisted acetylation mechanism by UDP-linked sugar N-acetyltransferase from QM/MM calculations: the role of residue Asn84 and the effects of starting geometries. RSC ADVANCES[J]. 2015, 第 3 作者5(10): 7781-7788, http://ir.nwipb.ac.cn/handle/363003/5482.
[29] Su, Hao, Dong, Lihua, Liu, Yongjun. A QM/MM study of the catalytic mechanism of alpha-1,4-glucan lyase from the red seaweed Gracilariopsis lemaneiformis. RSC ADVANCES[J]. 2014, 第 1 作者4(97): 54398-54408, http://www.irgrid.ac.cn/handle/1471x/914387.
[30] Yu Li, Peiyuan Yao, Shiqing Zhang, Jinhui Feng, Hao Su, Xiangtao Liu, Xiang Sheng, Qiaqing Wu, Dunming Zhu, Yanhe Ma. Creating a new benzaldehyde lyase for atom-economic synthesis of chiral 1,2,4-butanetriol and 2-aminobutane-1,4-diol from formaldehyde. CHEM CATALYSIS. 第 5 作者http://dx.doi.org/10.1016/j.checat.2022.11.006.

   

（ 1 ） P450酶催化机理的理论研究与理性设计, 负责人, 地方任务, 2022-02--2025-01
（ 2 ） P450酶催化芳香化合物碳-碳偶联反应机制的理论研究, 负责人, 国家任务, 2023-01--2025-12

（1）酶催化机理的理论研究   2022年天津工业生物所-天津科大 中青年学者学术论坛   2023-06-28