Research Areas

- Chemical reaction mechanism and stereochemistry

- Precise protein force fields development for molecular dynamics simulation

- Drug design based on protein-protein interaction

Highlights

• Proposed the mechanism of Sharpless epoxidation reaction;

• Proposed the Gong-Wu model for the enantioselective direct Aldol reaction catalyzed by small organic molecules;

• Proposed the concept of oxa-polypeptide, designed and synthesized various oxa-polypeptides;

• Interpreted and predicted the regioselectivity and stereoselectivity of a series of ruthenium-catalyzed alkyne addition reactions;

• Developed the most accurate protein molecular force field;

• So far, nearly 260 papers have been published in mainstream chemistry journals, among which nearly 90 papers have been published in Science,      

   PNAS, Acc. Chem. Res., JACS and Angew. Chem. The total number of citations exceeds 12,500, and the H-index is 61.

Computational studies for chemical reaction mechanism

A free resource for high quality structural information of WD40 proteins

Using residue-specific force field for protein folding

Honors

1. Distinguished Student Award, 1979, Lanzhou University.

2. Chemistry Graduate Program Fellowship (Ministry of Education, China), 1982.

3. Wong Kuen Shing Education Foundation Exchange Scholar Award, 1998.

4. National Natural Science Award of China, 1999.

5. Croucher Senior Research Fellowship Award (Croucher Award), 2000

6. Outstanding Young Investigator Award, National Natural Science Foundation of China, 2002-2006.

7. Member, the Chinese Academy of Science, 2005

8. Thomson-Reuters Research Fronts Award, 2008.

9. 2009 School of Science Teaching Award, HKUST.

10. <Organic Chemistry> was awarded High-quality Textbook for General Higher Education

11. Fellow, Hong Kong Institute of Science, 2011

12. First prize, Science and Technology Award of Anhui Province, 2012

13. National Natural Science Award of China, 2013.

14. Invited to Give Robert S. Mulliken Lecture, 2013. 

15. Fukui Medal, The Asia-Pacific Association of Theoretical & Computational Chemists (APATCC) 2014.

16. Physical Organic Chemistry Achievement Award of Chinese Chemical Society, 2015;

17. Humboldt Research Award of Alexander von Humboldt Foundation, 2016.

Selected Publications

1. Gui-Juan Cheng, Xinhao Zhang, Lung Wa Chung, Liping Xu, and Yun-Dong Wu.  Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions. J. Am. Chem. Soc. 2015, 137(5), 1706. (Invited Perspective)

2. Yang Wang, Xue-Jia Hu, Xu-Dong Zou, Xian-Hui Wu, Zhi-Qiang Ye, and Yun-Dong Wu.WDSPdb: A Database for WD40-repeat Proteins., Nucl. Acids Res., 2015, 43, 339. 

3. Fan Jiang and Yun-Dong Wu. Folding of Fourteen Small Proteins with a Residue-Specific Force Field and Replica-Exchange Molecular Dynamics. J. Am. Chem. Soc. 2014, 136, 9536.

4. Yun-Fang Yang, Gui-Juan Cheng, Peng Liu, Dasheng Leow, Tian-Yu Sun, Ping Chen, Xinhao Zhang, Jin-Quan Yu, Yun-Dong Wu, and K. N. Houk. Palladium-Catalyzed Meta-Selective C–H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity. J. Am. Chem. Soc. 2014, 136, 344.

5. Lijuan Song, Qiang Feng, Yong Wang, Shengtao Ding, Yun-Dong Wu, Xinhao Zhang, Lung Wa Chung, and Jianwei Sun.Ru-Catalyzed Migratory Geminal Semihydrogenation of Internal Alkynes to Terminal Olefins. J. Am. Chem. Soc. 2019, 141, 17441.