SHENG Xiang----Tianjin Institute of Industrial Biotechnology Chinese Academy of Sciences

SHENG Xiang, Ph.D.

Investigator, TIB, Tianjin, China

Tel: 0086-22-24828797

Email: shengx@tib.cas.cn

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

Research Interests

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

Publication Records

Full list of the publications：https://orcid.org/0000-0002-6542-6649。

1. 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 Catal., 2022, 12, 3689–3699.

2. Yijie Dong, Tang Li, Shiqing Zhang, Joaquin Sanchis, Heng Yin, Jie Ren, Xiang Sheng*, Guangyue Li*, 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.

3. 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.

4. 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.

5. 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.

6. Xiang Sheng, Masoud Kazemi, Ferran Planas and Fahmi Himo*

Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology

ACS Catal. 2020, 10, 6430–6449.

7. Xiang Sheng, Masoud Kazemi, Anna Zadlo-Dobrowolska, Wolfgang Kroutil and Fahmi Himo*

Mechanism of Biocatalytic Friedel-Crafts Acylation by Acyltransferase from Pseudomonas protegen

ACS Catal. 2020, 10, 570–577.

8. 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.

9. 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.

10. 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.