1. Ge Tian, Hao Su, and Yongjun Liu*.Mechanism of Sulfoxidation and C−S Bond Formation Involved in the Biosynthesis of Ergothioneine Catalyzed by Ergothioneine
Synthase (EgtB). ACS Catalysis. 2018, 8, 5875-5889.
2. Hao Su, Xiang Sheng, Wenyou Zhu, Guangcai Ma, and Yongjun Liu*.Mechanistic Insights into the Decoupled Desaturation and Epoxidation Catalyzed by Dioxygenase AsqJ Involved in the Biosynthesis of Quinolone Alkaloids. ACS Catalysis. 2017, 7, 5834-5843.
3. Beibei Lin, Guangcai Ma, and Yongjun Liu*. Mechanism of the Glutathione Persulﬁde Oxidation Process Catalyzed by Ethylmalonic Encephalopathy Protein 1. ACS Catalysis. 2016, 6, 7010-7020.
4. Guangcai Ma, Wenyou Zhu, Hao Su, Na Cheng, Yongjun Liu*.Uncoupled Epimerization and Desaturation by Carbapenem Synthase: Mechanistic Insights from QM/MM Studies. ACS Catalysis. 2015, 5, 5556-5566.
5. Wenyou Zhu, Yongjun Liu*.Ring Contraction Catalyzed by the Metal-Dependent Radical SAM Enzyme: 7‑Carboxy-7-deazaguanine Synthase from B. multivorans. Theoretical Insightsinto the Reaction Mechanism and the Inﬂuence of Metal Ions. ACS Catalysis. 2015, 5, 3953-3965.
6. Xiaohua Chen*, Guangcai Ma, Weichao Sun, Hongjing Dai, DongXiao, Yangfang Zhang, Xin Qin, YongjunLiu*, Yuxiang Bu. Water promoting electron hole transport betweentyrosine and cystein in proteins via special mechanism: Double proton coupledelectron transfer. J. Am. Chem. Soc. 2014, 136, 4515-4524.
7. Xiya Wang, Junyou Shi, and Yongjun Liu*. Oxidative Rearrangement Mechanism of Pentalenolactone F Catalyzed by Cytochrome P450 CYP161C2 (PntM). Inorg. Chem. 2018, 57, 8933-8941.
8. Hao Su, Guangcai Ma, and Yongjun Liu*. Theoretical Insights into the Mechanism and Stereoselectivity of Oleﬁn Cyclopropanation Catalyzed by Two Engineered Cytochrome
P450 Enzymes. Inorg. Chem. 2018, 57, 11738-11745.
9. Jie Bai, Qianqian Hou, Wenyou Zhu, and Yongjun Liu*. Mechanical insights into the oxidative cleavage of resveratrol catalyzed by dioxygenase NOV1: confirmation of dioxygenase mechanism by QM/MM calculations. Catal. Sci. Technol.,2019, 9,444.
10. Hong Li, Xiya Wang, Ge Tian and Yongjun Liu*. Insights into the dioxygen activation and catalytic mechanism of the nickel-containing quercetinase. Catal. Sci. Technol.,2018,
11. Xiya Wang,Wenyou Zhu and Yongjun Liu*. Tryptophan lyase (NosL): mechanistic insights into amine dehydrogenation and carboxyl fragment migration by QM/MM calculations. Catal. Sci. Technol.,2017, 7, 2846.
12. Xiya Wang, Hao Su and Yongjun Liu*. Insights into the unprecedented epoxidation
mechanism of fumitremorgin B endoperoxidase (FtmOx1) from Aspergillus fumigatus by QM/MM calculations. Phys. Chem. Chem. Phys., 2017, 19, 7668.
13. Ge Tian and Yongjun Liu*. Mechanistic insights into the catalytic reaction of
ferulic acid decarboxylase from Aspergillus niger: a QM/MM study. Phys. Chem. Chem. Phys., 2017, 19, 7733
14. Hao Su, Xiang Sheng and Yongjun Liu*. Exploring the substrate specificity and catalytic mechanism of imidazolonepropionase (HutI) from Bacillus subtilis. Phys.Chem.Chem.Phys., 2016, 18,27928.
15. Shujun Zhang, Xiya Wang and Yongjun Liu*. Cleavage mechanism of the aliphatic C–C bond catalyzed by 2,4-dihydroxyacetophenone dioxygenase from sp. 4HAP: a QM/MM study. Catal. Sci. Technol., 2017, 7,911.
16. Hao Su, Xiang Sheng and Yongjun Liu*.I nsights into the catalytic mechanism of
N-acetylglucosaminidase glycoside hydrolase from Bacillus subtilis: a QM/MM study. Org. Biomol. Chem. 2016, 14, 3432.
17. Wenyou Zhu,Yongjun Liu*, and Baoping Ling. Quantum Mechanics and Molecular Mechanics Study of the Catalytic Mechanism of Human AMSH-LP Domain Deubiquitinating Enzymes. Biochemistry, 2015, 54, 5225-5234.
18. Qianqian Hou, Xiang Sheng, and Yongjun Liu*.QM/MM studies of the mechanism of unusual bifunctional fructose-1,6-bisphosphate aldolase/phosphatase. Phys. Chem. Chem. Phys. 2014, 16, 11366.
19. Xiang Sheng, and Yongjun Liu*.A QM/MM study of the catalytic mechanism of nicotinamidase. Org. Biomol. Chem. 2014, 12, 1265.
20. Xiang Sheng, and Yongjun Liu*. QM/MM Study of the Reaction Mechanism of the Carboxyl Transferase Domain of Pyruvate Carboxylase from Staphylococcus aureus. Biochemistry, 2014, 53, 4455-4466.