Yundong Wu
  • Yundong Wu

  • Principal Investigator, Professor, Academician of CAS
  • Tel:+86-755-2603-2700
  • Web:
  • Education & Experience

    2016.03-                     PKU Chancellor, Peking University Shenzhen Graduate School

    2010.09-                     Chair Professor, Peking University, College of Chemistry

                                       Chair Professor, School of Chemical Biology & Biotechnology
    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
    1987.01-1987.12        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. 
    15.    Achievement Award for Physical Organic Chemistry, The Chinese Chemical Society,2015.
    16.    Alexander-von-Humboldt Research Award, Alexander-von-Humboldt Foundation, 2016.
  • 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.