Ning Kang, Xiao-Lei Wang*, Yaxue Zhao*, Discovery of small molecule agonists targeting neuropeptide Y4 receptor using homology modeling and virtual screening. Chem Biol Drug Des., 2019, 00: 1–9.

Zhang Zhang, Dong Wang*, Xiao-Lei Wang, Yan Xu*, Regulation of ester synthesis activity of Rhizopus Chinensis lipase. Chem. J. Chinese U., 2019, 40: 747–754.

Guang Liu, Wencheng Fu, Zhenyi Zhang, Yao He, Hao Yu, Yuli Wang, Xiaolei Wang, Yi-Lei Zhao, Zixin Deng, Geng Wu*, Xinyi He*, Structural basis for the recognition of sulfur in phosphorothioated DNA. Nat. Commun., 2018, 9: 4689.

Chao Zhou, Ting Shi, Yilei Zhao, Xiaolei Wang*, Theoretical analysis of oxygen diffusion in the micro-channels of quinoline oxygenase. Chem. J. Chinese U., 2017, 38: 1813–1821.

Tingting Wu, Qiang Huang, Xiao-Lei Wang, Ting Shi, Linquan Bai, Jingdan Liang, Zhijun Wang, Zixin Deng, Yi-Lei Zhao*, Mechanistic Investigation on ROS Resistance of Phosphorothioated DNA. Sci. Rep., 2017, 7: 42823.

Xiong-Ping Chen#, Ting Shi#, Xiao-Lei Wang, Jitao Wang, Qihua Chen, Linquan Bai, Yi-Lei Zhao*, Theoretical Studies on the Mechanism of Thioesterase-Catalyzed Macrocyclization in Erythromycin Biosynthesis. ACS Catal. 2016, 6: 4369–4378.

Yan-Bing Qi#, Xiao-Lei Wang#, Ting Shi, Shuchang Liu, Zhen-Hao Xu, Xiqing Li, Xuling Shi, Ping Xu, Yi-Lei Zhao*, Multicomponent kinetic analysis and theoretical studies on the phenolic intermediates in the oxidation of eugenol and isoeugenol catalyzed by laccase. Phys. Chem. Chem. Phys., 2015, 17: 29597–29607.

Limeng Chen, Xiao-Lei Wang, Ting Shi, Tingting Wu, Zixin Deng, Yi-Lei Zhao*, Theoretical study on the relationship between Rp-phosphorothioation and base-step in S-DNA: based on energetic and structural analysis. J. Phys. Chem. B, 2015, 119: 474–481.

Yanbing Qi, Jiren Zhu, Yaojin Sun, Yun Du, Jianjun Chu, Ting Shi, Yilei Zhao*, Xiaolei Wang*, Theoretical studies of the binding-affinity and reactivity between laccase and phenolic substrates. Chem. J. Chinese U., 2014, 35: 776–783.

Xiao-Lei Wang, Jun-Min Quan*, Intermediate-Assisted Multifunctional Catalysis in the Conversion of Flavin to 5,6-Dimethylbenzimidazole by BluB: A Density Functional Theory Study. J. Am. Chem. Soc., 2011, 133: 4079–4091.