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.