1. Hong Li and Yongjun Liu*. Mechanistic Investigation of Isonitrile Formation Catalyzed by the Nonheme Iron/α-KG-Dependent Decarboxylase (ScoE).
ACS Catalysis. 2020, 10, 2942-2957.
2. Xinyi Li, Wenyou Zhu and Yongjun Liu*. Mechanistic Insights into the Oxidative Rearrangement Catalyzed by the Unprecedented Dioxygenase ChaP Involved in Chartreusin Biosynthesis.
Inorg. Chem. 2020, 59, 13988-13999.
3. Yaru Liu, Junyou Shi and Yongjun Liu*. Mechanistic Insights into the Oxidative Ring Expansion from Penicillin N to Deacetoxycephalosporin C Catalyzed by a Nonheme Iron(II) and α‑KG-Dependent Oxygenase.
Inorg. Chem. 2020, 59, 12218-12231.
4. Shiqing Zhang and Yongjun Liu*. Mechanical Insights into the Enzymatic Cleavage of Double C-C Bond in Poly(cis-1,4-isoprene) by the Latex Clearing Protein.
Inorg. Chem. 2020, 59, 9627-9637.
5. Xinyi Li, Lihua Dong and Yongjun Liu*. Theoretical Study of Iron Porphyrin Nitrene: Formation Mechanism, Electronic Nature, and Intermolecular C-H Amination.
Inorg. Chem. 2020, 59, 1622-1632.
6. Lijuan Yan and Yongjun Liu*. The Retaining Mechanism of Xylose Transfer Catalyzed by Xyloside α‑1,3-Xylosyltransferase (XXYLT1): a Quantum Mechanics/Molecular Mechanics Study.
J. Chem. Inf. Model. 2020, 60, 1585-1594.
7. Xiaoyun Lu, Yuwan Liu, Yiqun Yang1, Shanshan Wang, Qian Wang, Xiya Wang, Zhihui Yan, Jian Cheng,Cui Liu, Xue Yang, Hao Luo, Sheng Yang, Junran Gou, Luzhen Ye, Lina Lu, Zhidan Zhang, Yu Guo,Yan Nie, Jianping Lin, Sheng Li, Chaoguang Tian, Tao Cai, Bingzhao Zhuo, Hongwu Ma,Wen Wang, Yanhe Ma, Yongjun Liu*, Yin Li*, Huifeng Jiang*. Constructing a synthetic pathway for acetylcoenzyme A from one-carbon through enzyme design.
Nature Communications, 2019, 10,137.
8. Lijuan Yan and Yongjun Liu*. Insights into the Mechanism and Enantioselectivity in the Biosynthesis of Ergot Alkaloid Cycloclavine Catalyzed by Aj_EasH from Aspergillus japonicas.
Inorg. Chem. 2019, 58, 13771-13781.
9. Hong Li, Wenyou Zhu, and Yongjun Liu*. Mechanism of Uncoupled Carbocyclization and Epimerization Catalyzed by Two Non-Heme Iron/α-Ketoglutarate Dependent Enzymes.
J. Chem. Inf. Model. 2019, 59, 5086-5098.
10. Jie Bai, Qianqian Hou, Wenyou Zhu and Yongjun Liu*. Mechanical insights into the oxidative cleavage of resveratrol catalyzed by dioxygenase NOV1 from Novosphingobium aromaticivorans: confirmation of dioxygenase mechanism by QM/MM calculations.
Catal. Sci. Technol., 2019, 9, 444.
11. Jie Bai, Lijuan Yan and Yongjun Liu*. Catalytic mechanism of the PrhA (V150L/A232S) double mutant involved in the fungal meroterpenoid biosynthetic pathway: a QM/MM study.
Phys. Chem. Chem. Phys., 2019, 21, 25658.
12. Shiqing Zhang and Yongjun Liu*. Mechanism of fatty acid decarboxylation catalyzed by a non-heme iron oxidase (UndA): a QM/MM study.
Org. Biomol. Chem., 2019, 17, 9808.
13. 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.
14. 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.
15. 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.
16. 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.
17. 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.
18. 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.
19. 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.
20. 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.
21. 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, 8, 2340.
22. 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.
23. 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.
24. 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
25. 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.
26. 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.
27. Hao Su, Xiang Sheng and Yongjun Liu*. Insights into the catalytic mechanism of N-acetylglucosaminidase glycoside hydrolase from Bacillus subtilis: a QM/MM study.
Org. Biomol. Chem. 2016, 14, 3432.
28. 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.
29. 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.
30. Xiang Sheng, and Yongjun Liu*. A QM/MM study of the catalytic mechanism of nicotinamidase.
Org. Biomol. Chem. 2014, 12, 1265.