My research interests mainly focus on using state-of-the-art computational methods and fundamental principles to investigate mechanistic insights into enzymatic reactions. The reaction mechanisms and the origins of reactivity and selectivity are elucidated, which can help to rationalize experimental findings and to guide the rational design of enzymes for desired activities. My current works are in close collaborations with experimental groups for better understandings of the questions of interests.
◆ Quantum Chemical Modelling of Mechanism and Selectivity of Enzymatic Reactions
◆ Theoretical Investigation of Enzymes Using QM/MM Methods
◆ Theoretical Calculations for Protein-ligand Binding Free Energy
◆ Computational Studies for Reactivity and Selectivity of Homogeneous Catalysis
Education and Professional Experience
◆ 2021.02-Present
Investigator at
Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences, Tianjin, China
◆ 2019.01-2020.11
Researcher at
Department of Organic Chemistry, Stockholm University, Sweden
◆ 2014.08-2018.12
Postdoctoral Researcher in Fahmi Himo’s group at
Department of Organic Chemistry, Stockholm University, Sweden
◆ 2009.09-2014.07
Combined Master-PhD Program in Theoretical and Computational Chemistry at
School of Chemistry and Chemical Engineering, Shandong University, China
Doctoral thesis: Theoretical Studies on the Mechanisms of Several Important Enzymatic Reactions
◆ 2005.09-2009.06
Bachelor of Science in Chemical Engineering and Technology at
School of Chemistry and Environmental Engineering, Changchun University of Science and Technology, China
1. Xiang Sheng* and Fahmi Himo*
The Quantum Chemical Cluster Approach in Biocatalysis
Acc. Chem. Res. 2023, 56, 8, 938–947.
2. Libo Zhang, Shiqing Zhang, Lijing Liao, Huanying Tang, Wenli Wang, Fucheng Yin, Liangliang Han, Kejin Zhu, Yushi Liu, Dingqiao Xu, Xiaobing Wang, Minjian Qin, Yibei Xiao*, Xiang Sheng* and Yucheng Zhao*
Discovery, Structure, and Mechanism of the (R, S)-Norcoclaurine Synthase for the Chiral Synthesis of Benzylisoquinoline Alkaloids.
ACS Catal. 2023, 13, , 15164–15174.
3. Xuanzhong Liu, Zhenbo Yuan, Hao Su, Xiaodong Hou, Zhiwei Deng, Huibin Xu, Baodang Guo, Dejing Yin, Xiang Sheng* and Yijian Rao*
Molecular Basis of the Unusual Seven-Membered Methylenedioxy Bridge Formation Catalyzed by Fe(II)/α-KG-Dependent Oxygenase CTB9
ACS Catal. 2022, 12, 3689–3699.
4. Yijie Dong, Tang Li, Shiqing Zhang, Joaquin Sanchis, Heng Yin, Jie Ren, Xiang Sheng*, Guangyue Li* and Manfred T. Reetz*
Biocatalytic Baeyer–Villiger Reactions: Uncovering the Source of Regioselectivity at Each Evolutionary Stage of a Mutant with Scrutiny of Fleeting Chiral Intermediates
ACS Catal., 2022, 12, 3669–3680.
5. Na Liu, Lian Wu, Jinhui Feng, Xiang Sheng*, Jian Li, Xi Chen, Jianjiong Li, Weidong Liu, Jiahai Zhou*, Qiaqing Wu* and Dunming Zhu*
Crystal Structures and Catalytic Mechanism of l-erythro-3,5-Diaminohexanoate Dehydrogenase and Rational Engineering for Asymmetric Synthesis of β-Amino Acids
Angew. Chem. Int. Ed. 2021, 60, 10203–10210.
6. Xiang Sheng* and Fahmi Himo*
Mechanism of 3-Methylglutaconyl CoA Decarboxylase AibA/AibB: Pericyclic Reaction vs. Direct Decarboxylation
Angew. Chem. Int. Ed. 2020, 59, 22973–22977.
7. Xiang Sheng and Fahmi Himo*
Computational Study of Pictet–Spenglerase Strictosidine Synthase: Reaction Mechanism and Origins of Enantioselectivity of Natural and Non-Natural Substrates
ACS Catal. 2020, 10, 13630–13640.
8. Xiang Sheng, Masoud Kazemi, Ferran Planas and Fahmi Himo*
Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology
ACS Catal. 2020, 10, 6430–6449.
9. Xiang Sheng, Masoud Kazemi, Anna Żądło-Dobrowolska, Wolfgang Kroutil and Fahmi Himo*
Mechanism of Biocatalytic Friedel-Crafts Acylation by Acyltransferase from Pseudomonas protegen
ACS Catal. 2020, 10, 570–577.
10. Xiang Sheng and Fahmi Himo*
Enzymatic Pictet-Spengler Reaction: Computational Study of Mechanism and Enantioselectivity of Norcoclaurine Synthase
J. Am. Chem. Soc. 2019, 141, 11230–11238.
11. Xiang Sheng&, Wen Zhu&, Jamison Huddleston, Dao Fen Xiang, Frank M. Raushel*, Nigel G. J. Richards* and Fahmi Himo* (& contribute equally)A Combined Experimental-Theoretical Study of the LigW-Catalyzed Decarboxylation of 5‑Carboxyvanillate in the Metabolic Pathway for Lignin Degradation
ACS Catal. 2017, 7, 4968−4974.
12. Xiang Sheng and Fahmi Himo*Theoretical Study of Enzyme Promiscuity: Mechanisms of Hydration and Carboxylation Activities of Phenolic Acid Decarboxylase
ACS Catal. 2017, 7, 1733−1741.
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