Research Interests:

1) Reaction mechanism and stereochemistry;
2) Development of accurate protein force fields for protein simulations; 
3) Drug design based on protein-protein interactions.

Selected Publications:

1. Cheng, G.-J.; Zhang, X.; Chung, L. W.; Xu, L.; Wu, Y.-D, Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions. J Am Chem Soc 2015, 137(5), 1706-1725. ( Invited Perspective) 
2. Wang, Y.; Hu, X.-J.; Zou, X.-D.; Wu, X.-H.; Ye, Z.-Q.; Wu, Y.-D. WDSPdb: A Database for WD40-repeat Proteins, Nucl Acids Res 2015, 43, DOI: 10.1093/nar/gku1023.
3. Jiang, F.; Wu, Y.-D, Folding of Fourteen Small Proteins with a Residue-Specific Force Field and Replica-Exchange Molecular Dynamics. J Am Chem Soc 2014, 136, 9536-9539. 
4. Yang, Y.-F.; Cheng, G.-J.; Liu, P.; Leow, D.; Sun, T.-Y.; Chen, P.; Zhang, X.; Yu, J.-Q.; Wu, Y.-D.; Houk, K. N, 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, 344-355.
5. Cheng, G.-J.; Yang, Y.-F.; Liu, P.; Chen, P.; Sun, T.-Y.; Li, G.; Zhang, X.; Houk, K. N.; Yu, J.-Q.; Wu, Y.-D, Role of N-Acyl Amino Acid Ligands in Pd(II)-Catalyzed Remote C–H Activation of Tethered Arenes. J Am Chem Soc 2014, 136, 894-897.

Honors and Awards:

1. Scientific Board member, World Association of Theoretical and Computational Chemists (WATOC), 1999-; 
2. Vice-President, Asian Pacific Association of Theoretical and Computational Chemistry (APATCC), 2012-;
3. Member, the Chinese Academy of Science, 2005;
4. Fellow, Hong Kong Institute of Science, 2011;
5. Wong Kuen Shing Education Foundation Exchange Scholar Award, 1998;
6. National Natural Science Award of China, 1999, 2013; 
7. Croucher Senior Research Fellowship Award (Croucher Award), 2000;
8. Outstanding Young Investigator Award, National Natural Science Foundation of China, 2002-2006;
9. Thomson-Reuters Research Fronts Award, 2008;
10. School of Science Teaching Award, HKUST, 2009;
11. Anhui Province Science Award of China, 2012;
12. Robert S. Mulliken Lecture at University of Georgia, 2013;
13. Fukui Medal, The Asia-Pacific Association of Theoretical & Computational Chemists (APATCC) 2014.
14. Achievement Award for Physical Organic Chemistry, The Chinese Chemical Society, 2015.