President's mail  |   Contact  |   CAS  |   中文  |   Sitemap     
  Location: Home >> TIB PI

SHENG Xiang, Ph.D. 

Investigator, TIB, Tianjin, China 

Tel: 0086-22-24828797





Education and Professional Experience 


Investigator at

Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences, Tianjin, China


Researcher at

Department of Organic Chemistry, Stockholm University, Sweden


Postdoctoral Researcher in Fahmi Himo’s group at

Department of Organic Chemistry, Stockholm University, Sweden


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


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


1.      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.


2.      Gerhard Hofer&, Xiang Sheng&, Simone Braeuer, Stefan E. Payer, Katharina Plasch, Walter Goessler, Kurt Faber, Walter Keller, Fahmi Himo* and Silvia. M. Glueck* (& contribute equally)

Metal Ion Promiscuity and Structure of 2,3-Dihydroxybenzoic Acid Decarboxylase of Aspergillus oryzae

ChemBioChem 2021, 22, 652–656.


3.      Xiang Sheng* and Fahmi Himo*

Mechanisms of metal-dependent non-redox decarboxylases from quantum chemical calculations

Comput. Struct. Biotechnol. J. 2021, 19, 3176–3186.

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, 570577.


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.




32 West 7th Avenue, Tianjin Airport Economic Area, Tianjin 300308, China
Tel: 022-84861997/84861977 Fax: 022-84861926 E-mail: tib_zh(AT)
Copyright @2013, Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences