1. Understand the functions of biological molecules or the mechanisms of chemical biological events through molecular modeling;

2.Develop advanced computational methods for molecule design

3. Discover small molecule compounds that effectively regulate the functions of biological target molecules. 

B.E, 1986, Hebei Institute of Science and Technology; 

M.S, 1994, Tianjin Normal University; 

Ph.D, 1999, Nankai University; 

Assistant Professor, Associate professor, 1986-2002 Tianjin Institute of Science and Technology

Postdoctoral Fellow, 2002-2006 Simon Fraser University, Canada.

Associate professor, 2006-present, Nankai University, China.

The research projects are majorly funded by the Natural Science Foundation of China and the Ministry of Science and Technology (National Basic Research Program (973 Program), More than 30 articles are published in SCI journals (J. Biol. Chem, Biochemistry, J. Am. Chem. Soc., Proteins, J. Struct. Biol., Chembiochem, FASEB J. ).

Selected publications:

1. Zhu, Z., Li, Y., Wei, C., Wen, X., Xi, Z., and Yi, L. (2015) Multi-Fluorinated Azido Coumarins for Rapid and Selective Detection of Biological H2S in Living Cells, Chemistry – An Asian Journal, DOI: 10.1002/asia.201500940.

2. Zhao, Y., Niu, C., Wen, X., and Xi, Z. (2013) The Minimum Activation Peptide from ilvH Can Activate the Catalytic Subunit of AHAS from Different Species, Chembiochem 14, 746-752.

3. Wang, B., Wen, X., Qin, X., Wang, Z., Tan, Y., Shen, Y., and Xi, Z. (2013) Quantitative Structural Insight into Human Variegate Porphyria Disease, Journal of Biological Chemistry 288, 11731-11740.

4. He, Y., Niu, C., Wen, X., and Xi, Z. (2013) Biomacromolecular 3D-QSAR to Decipher Molecular Herbicide Resistance in Acetohydroxyacid Synthases, Molecular Informatics 32, 139-144.

5. He, Y., Niu, C., Wen, X., and Xi, Z. (2013) Molecular Drug Resistance Prediction for Acetohydroxyacid Synthase Mutants Against Chlorsulfuron Using MB-QSAR, Chinese Journal of Chemistry 31, 1171-1180.

6. He, Y., Niu, C., Li, H., Wen, X., and Xi, Z. (2013) Experimental and computational correlation and prediction on herbicide resistance for acetohydroxyacid synthase mutants to Bispyribac, Science China-Chemistry 56, 286-295.

7. Zhao, Y., Wen, X., Niu, C., and Xi, Z. (2012) Arginine 26 and Aspartic Acid 69 of the Regulatory Subunit are Key Residues of Subunits Interaction of Acetohydroxyacid Synthase Isozyme III from E. coli, Chembiochem 13, 2445-2454.

8. Qin, X., Tan, Y., Wang, L., Wang, Z., Wang, B., Wen, X., Yang, G., Xi, Z., and Shen, Y. (2011) Structural insight into human variegate porphyria disease, Faseb Journal 25, 653-664.

9. Yu, Z., Wen, X., and Xi, Z. (2010) Insight into herbicide resistance of W574L mutant Arabidopsis thaliana acetohydroxyacid synthase: molecular dynamics simulations and binding free energy calculations, Science China-Chemistry 53, 91-102.

10. Qin, X., Sun, L., Wen, X., Yang, X., Tan, Y., Jin, H., Cao, Q., Zhou, W., Xi, Z., and Shen, Y. (2010) Structural insight into unique properties of protoporphyrinogen oxidase from Bacillus subtilis, Journal of Structural Biology 170, 76-82.

11. Sun, L., Wen, X., Tan, Y., Li, H., Yang, X., Zhao, Y., Wang, B., Cao, Q., Niu, C., and Xi, Z. (2009) Site-directed mutagenesis and computational study of the Y366 active site in Bacillus subtilis protoporphyrinogen oxidase, Amino Acids 37, 523-530.

12. Niu, C., Feng, W., Zhou, Y., Wen, X., and Xi, Z. (2009) Homologous and heterologous interactions between catalytic and regulatory subunits of Escherichia coli acetohydroxyacid synthase I and III, Science in China Series B-Chemistry 52, 1362-1371.

13. Hossany, B. R., Johnston, B. D., Wen, X., Borrelli, S., Yuan, Y., Johnson, M. A., and Pinto, B. M. (2009) Design, synthesis, and immunochemical characterization of a chimeric glycopeptide corresponding to the Shigella flexneri Y O-polysaccharide and its peptide mimic MDWNMHAA, Carbohydrate Research 344, 1412-1427.

14. Yuan, Y., Bleile, D. W., Wen, X., Sanders, D. A. R., Itoh, K., Liu, H.-w., and Pinto, B. M. (2008) Investigation of binding of UDP-Galf and UDP- 3-F Galf to UDP-galactopyranose mutase by STD-NMR spectroscopy, molecular dynamics, and CORCEMA-ST calculations, Journal of the American Chemical Society 130, 3157-3168.

15. Liu, L., Yi, L., Yang, X., Yu, Z., Wen, X., and Xi, Z. (2008) Synthesis and spectroscopic characterization of binaphthol aminosugars for stimulation of DNA strand slippage synthesis, Tetrahedron 64, 5885-5890.

16. Liu, L., Li, H., Yi, L., Yang, X., Wen, X., and Xi, Z. (2008) A bulge binding agent with novel wedge-shape topology for stimulation of DNA triplet repeat strand slippage synthesis, Bioorganic & Medicinal Chemistry Letters 18, 6184-6188.

17. Kumar, N. S., Kuntz, D. A., Wen, X., Pinto, B. M., and Rose, D. R. (2008) Binding of sulfonium-ion analogues of Di-epi-swainsonine and 8-epi-lentiginosine to Drasaphila Golgi alpha-mannosidase II: The role of water in inhibitor binding, Proteins-Structure Function and Bioinformatics 71, 1484-1496.

18. Yuan, Y., Wen, X., Sanders, D. A. R., and Pinto, B. M. (2005) Exploring the mechanism of binding of UDP-galactopyranose to UDP-galactopyranose mutase by STD-NMR spectroscopy and molecular modeling, Biochemistry 44, 14080-14089.

19. Wen, X., Yuan, Y., Kuntz, D. A., Rose, D. R., and Pinto, B. M. (2005) A combined STD-NMR/molecular modeling protocol for predicting the binding modes of the glycosidase inhibitors kifunensine and salacinol to Golgi alpha-mannosidase II, Biochemistry 44, 6729-6737.

20. Kavlekar, L. M., Kuntz, D. A., Wen, X., Johnston, B. D., Svensson, B., Rose, D. R., and Pinto, B. M. (2005) 5-Thio-D-glycopyranosylamines and their amidinium salts as potential transition-state mimics of glycosyl hydrolases: synthesis, enzyme inhibitory activities, X-ray crystallography, and molecular modeling, Tetrahedron-Asymmetry 16, 1035-1046.