B.S., Peking University, Dept. of Chemistry, 1997
M.S., Peking University, Dept. of Chemistry, 2000
Ph.D., California Institute of Technology (US), Dept. of Chemistry, 2004
Post-Doc., California Institute of Technology (US), Dept. of Chemistry, 2005
Director, California Institute of Technology (US), Materials Simulation Center, 2006-2009
Tel: 0512-65882037
Email: yyli@suda.edu.cn
Academic History
B.S., Peking University, Dept. of Chemistry, 1997
M.S., Peking University, Dept. of Chemistry, 2000
Ph.D., California Institute of Technology (US), Dept. of Chemistry, 2004
Post-Doc., California Institute of Technology (US), Dept. of Chemistry, 2005
Director, California Institute of Technology (US), Materials Simulation Center, 2006-2009
Research Interests
Computational Chemistry, Computational Materials, Computational Biology, Structure/Function Prediction and Rational Design of Functional Materials and Bio-materials; Develop Algorithms and Approaches for Multiple-Scale Modeling of Functional Materials, Chemical and Biological Systems
Research Experience and Accomplishments
Developed methodologies for free energy calculations based on molecular dynamics simulations and approaches for Monte Carlo sampling of complicated macromolecules. Successfully predicted structures/functions for functional and bio-materials. Collaborated with pharmaceutical companies: Pfizer, Sanofi-Aventis, Boerhinger-Ingelhem, Accelerator for drug design with GPCRs. Successfully developed one compound with Sanofi-Aventis, which went to preclinical trial.
Serve as member of computational chemistry committee of Chinese Chemical Society, editorial advisory board member of “current computer-aided drug design”. Awards include Baogang award, IET award etc.
Selected Publications
1. Junwei Xue, Tingjun Hou, Youyong Li*, “Optimal parameters for morphology of BHJ solar cells from simulations”, Appl. Phys. Lett. 2012, 100, 053307.
2. Xiaohui Yu, Tingjun Hou, Xuhui Sun*, Youyong Li*, “The influence of defect on Mo-doped TiO2 by First Principles Studies”, ChemPhysChem, 2012, 13, 1514.
3. Zhiwei Feng, Tingjun Hou, and Youyong Li*, “The studies on the interactions between β2 adrenergic receptor and Gs protein by molecular dynamics simulations”, Journal of Chemical Information and Modeling, 2012, 52, 1005- 1014.
4. Yaguang Zhao, Huilong Dong, Youyong Li*, Xuefeng Fu* “Living radical polymerization of acrylates and acrylamides mediated by a versatile cobalt porphyrin complex”, Chem. Commun., 2012, 48, 3506-3508.
5. Yi Wang, Tingjun Hou, Sheng Tian, Shuit-Tong Lee, Youyong Li*, “Influence of doping effect on zinc oxide by first principles studies”, J. Phys. Chem. C, 2011, 115, 7706-7716.
6. Jun Yang, Mahender B. Dewal, Salvatore Profeta Jr., Mark D. Smith, Youyong Li, and Linda S. Shimizu, 'Origins of selectivity for the [2+2] cycloaddition of alpha, beta-unsaturated ketones within a porous self-assembled organic framework.'J. Am. Chem. Soc., 2008, 130, 612-621.
7. Youyong Li, Fangqiang Zhu, Nagarajan Vaidehi, William A. Goddard III, et. al. Prediction of the 3D Structure and dynamics of Human DP G-Protein Coupled Receptor bound to an agonist and an antagonist, J. Am. Chem. Soc. 2007, 129 (35), 10720 -10731.
8. Youyong Li, William A. Goddard III, Continuous self avoiding walk with application to the description of polymer chains, J. Phys. Chem. B. 2006, 110, 18134-18137.
9. Youyong Li, Shiang-Tai Lin, William A. Goddard III, Efficiency of various lattices from hardball to softball: theoretical study of thermodynamic properties of dendrimer liquid crystal from atomistic simulations, J. Am. Chem. Soc. 2004, 126, 1872-1885.
10. Youyong Li, William A. Goddard III, N. S. Murthy, Crystal structure and properties of N6/AMCC copolymer from theory and fiber XRD, Macromolecules 2003, 36, 900-907.
11. Youyong Li, William A. Goddard III, Nylon 6 Crystal Structures, Folds, and Lamellae from Theory, Macromolecules 2002, 35, 8440-8455.
12. Youyong Li, Tingjun Hou, Senli Guo, Xiaojie Xu, The Mesodyn simulation of pluronic water mixtures using the 'equivalent chain' method, Phys. Chem. Chem. Phys., 2000, 2 (12): 2749-2753.