Yundong Wu
  • Yundong Wu

  • Principal Investigator, Professor, Academician of CAS
  • Tel:+86-755-2603-2700
  • Web:
  • Education & Experience
    2010.09-                     Chair Professor, Peking University, College of Chemistry
                                       Chair Professor, School of Chemical Biology & Biotechnology, PKU Vice-Chancellor, Peking University Shenzhen Graduate School
    2007.07-2010.09        Chair Professor, Department of Chemistry, HKUST
    1992.07-2007.06        Assistant Professor\Associate Professor\Professor, Department of Chemistry, HKUST
    1988.06-1992.06        Research Associate, Prof. K. N. Houk at UCLA.
    1988.01-1988.05        Visiting scholar at University of Erlangen Nürnberg, Erlangen, Germany
    1986-1987                  Postdoctoral with Prof. K. N. Houk at UCLA
    1986                           Ph.D., Theoretical Organic Chemistry, University of Pittsburgh; 
    1981                           B.S.,  Physical Chemistry, Lanzhou University, P.R.C. 
  • Awards & Honors
    1.      Member, the Chinese Academy of Science, 2005;
    2.      Fellow, Hong Kong Institute of Science, 2011;
    3.      Wong Kuen Shing Education Foundation Exchange Scholar Award, 1998;
    4.      National Natural Science Award of China, 1999, 2013;
    5.      Croucher Senior Research Fellowship Award (Croucher Award), 2000;
    6.      Outstanding Young Investigator Award, National Natural Science Foundation of China,  2002-2006;
    7.      Thomson-Reuters Research Fronts Award, 2008;
    8.      School of Science Teaching Award, HKUST, 2009;
    9.      Anhui Province Science Award of China, 2012;
    10.    Robert S. Mulliken Lecture at University of Georgia, 2013;
    11.    Fukui Medal, The Asia-Pacific Association of Theoretical & Computational Chemists (APATCC) 2014.
    12.    Scientific Board, World Association of Theoretical and Computational Chemists (WATOC), 1999-.
    13.    Vice-President, Asian Pacific Association of Theoretical and Computational Chemistry (APATCC), 2012- .
    14.    International Editorial Advisory Boards of 12 Scientific Journals, including Journal of Computational Chemistry, Accounts of Chemical Research, National Science Review, Journal of Physical Chemistry, WIREs Computational Molecular Science. 
  • Research Fields
    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.  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.