Yilei Zhao


  • Tel: +86-021-34207190
  • Email: yileizhao@sjtu.edu.cn
  • Address: No. 800 Dongchuan Road
  • Lab Web: http://cbb.sjtu.edu.cn/faculty.php#zhao
  • My research focuses on computational biochemistry, such as the structural and chemical properties of DNA phosphorothioation, reaction potential energy surface of biosynthetic and industrial enzymes. I have published about 90 papers and been the recipient of UCLA postdoctoral excellence, Pujiang Talent, Oriental Scholar, MOE Talent, etc.

Research Interests

Chemical biology

Theoretical studies of molecular mechanisms for reaction and recognition

Structural bioinformatics

Chemical modifications of protein and nucleic acid

Molecular spectra and XCMS

Application for metabolism characterization

Selected Publications

  • •  

    He, B.-B.; Zhou, T.; Bu, X.-L.; Weng, J.-Y.; Xu, J.; Lin, S.-J.; Zheng, J.-T.;* Zhao, Y.-L.;* Xu, M.-J.* (2019) “Enzymatic Pyran Formation Involved in Xiamenmycin Biosynthesis” ACS Catalysis, 9(6): 5391-5399


    Zhang, Z.; Jamieson, C.; Zhao, Y.-Lei; Li, D.; Ohashi, M.; * K. N. Houk, * & Y. Tang (2019) “Enzyme-catalyzed inverse-electron demand Diels-Alder reaction in the biosynthesis of antifungal ilicicolin H” J. Am. Chem. Soc.. 141 (14), pp 5659–5663


    Zhou, J.-Y.; Wang, Y.; Xu, G.-C.; Wu, L.; Han, R.-Z.; Schwaneberg, U.; Rao, Y.-J.; Zhao, Y.-L.; Zhou, J.-H.; * Ni, Y* (2018) “Structural insight into enantioselective inversion of an alcohol dehydrogenase reveals a “polar gate” in stereo-recognition of diaryl ketones” J. Am. Chem. Soc. 140(39): 12645-12654


    Nie, Y.; Wang, S.; Xu, Y.; Luo, S.; Zhao, Y.-L.;* Xiao, R.;* Montelione, G.; Hunt, J.; Szyperski, T. (2018) “Enzyme engineering based on X-ray structures and kinetic profiling of substrate libraries: alcohol dehydrogenases for stereospecific synthesis of a broad range of chiral alcohols” ACS catalysis. 8, 5145−5152


    Shi, T.; Liu, L.; Tao, W.; Luo, S.; Fan, S.; Wang, X.-L.; Bai, L.; Zhao, Y.-L.* (2018) “Theoretical studies on the catalytic mechanism and substrate diversity for macrocyclization of pikromycin thioesterase” ACS catalysis.  2018, 8, 4323−4332

  • •  

    Chen, X.-P.; Shi, T.; Wang, X.-L.; Wang, J.; Chen, Q.; Bai, L.; Zhao Y.-L.* (2016) “Theoretical studies on the mechanism of thioesterase-catalyzed macrocyclization in erythromycin biosynthesis” ACS catalysis. 6, 4369-4378.


    Qi, Y.-B; Wang, X.-L.; Shi, T.; Liu, S.; Xu, Z.-H.; Li, XQ; Shi, XL; Xu, P.; Zhao Y.-L.* (2015) “Multicomponent Kinetic Analysis and Theoretical Studies on the Phenolic Intermediates in the Oxidation of Eugenol and Isoeugenol Catalyzed by Laccase” Physical Chemistry Chemical Physics, 17 (44), 29597-29607


    Huang, Y.; Tian, M.; Zhang, YC; Sheng, G.; Chen, Z.; Ma, Y.; Chen, Y.; Peng, YH; Zhao, Y.-L.*; Wang, YL.; Zhang, LH; Yang, ZJ* (2015) “D-Isonucleotide (isoNA) incorporation around cleavage site of passenger strand promotes the vibration of Ago2-PAZ domain and enhances in vitro potency of siRNA”. Organic & Biomolecular Chemistry, 13(44), 10825-10833.


    Chen, L.; Wang, X.-L.; Shi, T.; Wu, T.; Deng, Z.; Zhao, YL* (2015) “Theoretical Study on the Relationship between Rp-Phosphorothioation and Base-Step in S-DNA: Based on Energetic and Structural Analysis”. J. Phys. Chem. B, 119, 474–481.


    Zhang, Y.-C.; Liang, J.; Lian, P.; Han, Y.; Chen, Y.; Bai, L.; Wang, Z.; Liang, J.; Deng, Z.; Zhao, YL* (2012) “Theoretical Study on Steric Effects of DNA Phosphorothioation: B-Helical Destabilization in Rp-Phosphorothioated DNA”. J. Phys. Chem. B, 116, 10639–10648.

Academic Rewards

  • 2005 UCLA postdoctoral excellence
  • 2005-2007 PM-USA INEST fellowship
  • 2010 Shanghai Oriental Scholar 
  • 2011 Pujiang Talent
  • 2012 New Century Excellent Talent of Ministry of Education

Teaching Experiences

  • <Computational biochemistry>
  • Undergraduate, biochemical data analysis and modeling 
  • National Key R&D Program of China (2018YFA0901201)
  • National Science Foundation of China (31970041, 31770070)

Selected Grants