Website:http://modeling.org.cn
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:
1.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.
2.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, andYouyong 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,Macromolecules2003,36, 900-907.
11.Youyong Li, William A. Goddard III,Nylon 6 Crystal Structures, Folds, and Lamellae from Theory,Macromolecules2002,35,8440-8455.
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.
