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1. 中国科学院化学学部院士, 2005；
2. 香港科学会会员, 2011；
3. 王宽诚交流学者奖, 1998；
4. 国家自然科学奖, 1999, 2013；
5. Croucher高级研究奖, 2000；
6. 国家自然科学基金杰出青年奖, 2002-2006；
7. Thomson-Reuters前沿研究奖, 2008；
8. 香港科技大学理学院优秀教育奖, 2009；
9. 安徽省自然科学奖, 2012;
10. 佐治亚大学Robert S. Mulliken讲座, 2013；
11. 亚太理论与计算化学家协会Fukui Medal, 2014；

12. 中国化学会物理有机化学成就奖，2015；

13. 洪堡研究奖，2016。 

1. 化学反应机理及立体化学研究;
2. 为蛋白质分子动力学模拟发展精确蛋白质力场;
3. 基于蛋白-蛋白相互作用的药物设计.

 

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. Ding, S.; Song, L.-J.; Wang, Y.,  Zhang, X.-H.; Chung, L. W.; Wu, Y.-D.; Sun, J.-W. Highly Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes under Mild Conditions. Angew. Chem. Int. Ed. 2015, 54, 5632-5635.
4. 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.
5. 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.
6. 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.
7. Jiang, F.; Zhou, C.-Y.; Wu, Y.-D. Residue-Specific Force Field Based on the Protein Coil Library. RSFF1: Modification of OPLS-AA/L, J. Phys. Chem. B 2014, 118 (25), 6983–6998.
8. Ding, S.; Song, L. J.; Chung, L. W.; Zhang, X.-H.; Sun, J.-W.; Wu, Y.-D. Ligand-Controlled Remarkable Regio- and Stereodivergence in Intermolecular Hydrosilylation of Internal Alkynes: Experimental and Theoretical Studies, J. Am. Chem. Soc. 2013, 135, 13835-13842.