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
Details
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. 
