Education :

        B.Sc. Degree in 1985 at Chemistry Department of Sichuan University, China

        M.Sc. Degree of Quantum Chemistry in 1985 at Sichuan University, China

        Ph.D of Quantum Chemistry in 1994 at Sichuan University, China  

Career History:

        2005-present:  Associate Professor in Chemical College of Sichuan University, China

        2001.5- 2003.4: Postdoctoral Fellowship in National University of Singapore

        1996.1 -2001. 4: Associate Professor in Chemical College of Sichuan University,China

        1994.7-1995.12: Lecturer, Chemistry Department of Sichuan University, China

        1990.9-1991.9: Lecturer, Southwestern Agricultural University, China

        1988-7-1001.9: Teacher Assistant, Southwestern Agricultural University, China

Research Experience:

 LMO study:  Study on localization methods of  molecular orbitals. The Boys, M-P and E-R localization methods were implemented in quantum                        

                        semiempirical package to study the nature of chemical bonds.

 NLO Properties:  Theoretical study of nonlinear optical properties. The Finite-Field method and Sum of States (SOS) method were implemented to calculate 

                        the polarizability and hyperpolarizability of small molecules and polymers.

 Optimization of Force Field Parameters: Application of Molecular mechanics to conformational analysis of large moleculaes and optimization of intra-

                        molecular parameters of Molecular Mechanics.

  Photo-induced electron transfer: CIS method and TDDFT method were used to study the photo-induced electron transfer.

Current Research Interests:

Computer Aided-Drug Design:  Machine learning methods, such as Support Vector Machines, Artifical Neural Network and Logistic Regression,are applied to develop the screening model. A Fortran program that can calculate a large pool of molecular descriptors is written. A lot of efforts has been directed to the feature selection.

Bioinformatics: Machine learning methods are also applied to predict the function of proteins and peptides. Main efforts are focused on encoding the protein sequence and feature selection.  

Thermodynamic properties calculation: we are devoted to develop a fast and accurate method that can be used to calculate the enthalpies of formation for large molecules involved in combustion of large hydrogen carbons. The main idea is to calibrate the raw calculated enthalpies by low level ab initio methods with small basis sets using the least squares method.

Mail address:

Chemical College, Sichuan university, Chengdu 610064, P.R.China 

Phone: +86-28-85406139

Fax: +86-28-85407797

E-mail: lizrscu@yahoo.com.cn

Selected Publications:

      1. 陈晓梅，饶含兵,李泽荣*.机器学习方法方法用于二氢叶酸还原酶抑制剂的活性预测,

      高等学校化学学报, 2007，28，2171.

      2. Z.R. Li, L. Y. Han, Y. Xue, C. W. Yap, H. Li, L. Jiang, and Y. Z. Chen, “MODEL -- Molecular Descriptor Lab: A Web-Based

          Server for Computing Structural and Physicochemical Descriptors of Compounds”,

             Biotechnology & Bioengineering . 2007,97,389-396.

       3. 饶含兵, 李泽荣, 陈晓梅, 李象远,”基于支持向量学习机的HIV-1蛋白酶抑制剂的活性预测”,

      化学学报，2007，65（3），197-202.

       4. Z.R. Li，H.H. Lin，L.Y.Han，L. Jiang，X. Chen，Y.Z. Chen,” PROFEAT: A Web Server for Computing Structural and

           Physicochemical Features of Proteins and Peptides from Amino Acid Sequence”,

           Nucleic Acids Research, 2006,34,W32-W37 .

       5. L.Y. Han, H.H. Lin, Z. R. Li, C.J. Zheng, Z.W. Cao, B. Xie, and Y. Z. Chen. “PEARLS: Program for Energetic Analysis of

           Receptor-Ligand System”,

           J. Chem. Inf. Model. 2006, 23,445-450.

       6. C. W. Yap, Z. R. Li, and Y. Z. Chen. “Quantitative structure-pharmacokinetic relationships for drug  clearance by using statistical

           learning methods”,

           J. Mol. Graph. Mod. 2006, 24 , 383-395.

       7. Chen SW, Li ZR, and LI XY. “Prediction of Antifungal Activity by Support Vector Machine Approach”.

           J. Mol. Struct (Theochem),2005,731,73.

       8. J.F. Wang, Z.R. Li, C. Z. Cai, and Y. Z. Chen, “Assessment of approximate string matching in a biomedical text retrieval problem.

           Computers in Biology &Medicine”, 2005，35，717.

       9. 李泽荣，陈仕伟，谈宁馨，陈宇综，李象远，“基于支持矢量学习机方法的抗真菌药物活性预测”,

      高等学校化学学报，2005，26，1527.

     10. Duan XH, Li ZR, Li XY, Li LM, “Investigation of Photoinduced Electron Transfer in Model system of Vitamin E-Duroquinone by

           Time –Dependent Density Functional Theory”, 

           J.Chem.Phys. 2004,120,10025.

Room 418, Building 2, West Campus of Sichuan University, Chengdu.

Tel: +86-28-85405233      Fax: +86-28-85407797.

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