更新时间：2024-09-20 18:32
李泽荣 理学博士，四川大学化学学院 教授，物理化学专业博士生导师。
李泽荣 理学博士，四川大学化学学院 教授。1985年本科毕业于四川大学化学系化学专业，1988年硕士毕业于四川大学化学系物理化学专业，1994年博士毕业于四川大学量子化学方向，留校任教至今。2011年-2015年在新加坡国立大学作博士后研究。有近50篇SCI论文发 表。
主要研究方向
主要研究内容包括：(1) 碳氢燃料燃烧中间体热力学参数的精确计算，主要方法为组合化学方法和DFT+统计修正; (2) 碳氢燃料燃烧机理及动力学参数的精确计算，主要方法为等键反应类动力学方法; (3) 热动力学参数数据库的构建；（4）碳氢燃料裂解和燃烧核心机理和详细机理构建。
2)计算机辅助药物分子设计和生物信息学
主要研究内容包括：(1) 有机小分子描述符构建；(2) 蛋白质序列描述符构建; (3) 机器学习方法用于药物先导化合物性质的预测; (4) 小分子-蛋白质相互作用的化学基因法研究。
代表性成果（获奖成果、专著、论文、专利）
(1). Bi-Yao Wang, Ze-Rong Li*, Ning-Xin Tan, Qian Yao, and Xiang-Yuan Li. . Interpretation and Application of Reaction Class Transition State Theory for Accurate Calculation of Thermokinetic Parameters Using Isodesmic Reaction Method. J.Phys. Chem. A 2013, 117, 3279.
(2). Han-Bing Rao, Yan-Ying Wang, Xian-Yin Zeng, Ying Xue, Ze-Rong Li*, Theoretical study on the aminolysis of p-substituted phenyl acetates with dimeric ammonia in vacuo and acetonitrile, Computational and Theoretical 化学, 2013, 08, 8.
(3) Ju He, Guobing Yang, Hanbing Rao, Zerong Li* , Xianping Ding, Yuzong Chen. Prediction of human major histocompatibility complex class II binding peptides by continuous kernel discrimination method, Artificial Intelligence in Medicine, 2012, 55, 107.
(4). Shaozhuan Xiong , Jun Li , Jingbo Wang, Zerong Li*, Xiangyuan Li*. Kinetic study of the formation of 三亚苯 from the condensation of C12H10 + C6H5. Computational and Theoretical Chemistr .2012, 985,1.
(5). Chun-Ming Gong, Ze-Rong Li*, and Xiang-Yuan Li*. Theoretical Kinetic Study of Thermal Decomposition of 正戊基环己烷 能量 \u0026 Fuel, 2012, 26, 2811
(6). Hanbing Rao,Yanying Wang, Xianyin Zeng , Xianxiang Wang, Yong Liu, Jiajian Yin , Hua He, Feng Zhu, Zerong Li*. In silico identification of human pregnane X receptor activators from molecular descriptors by machine learning approaches. 化学计量学 and Intelligent Laboratory Systems, 2012,118,271.
(7) Hanbing Rao, Xianyin Zeng, Yanying Wang, Hua He, Feng Zhu, Zerong Li* and Yuzong Chen. Identification of 脱氧核糖核酸 adduct formation of small molecules by molecular descriptors and machine learning methods. Molecular Simulation, 2012, 38,259.
(8) HB Rao, F Zhu, G.B.Yang, ZR Li*，and YZ Chen. Update of PROFEAT: a web server for computing structural and physicochemical features of proteins and peptides from amino acid sequence. Nucleic Acids Research, 2011, 39, w385-w390.
(9) Han-Bing Rao, Xian-Yin Zeng, Hua He, and Ze-Rong Li*. Theoretical Investigations on Removal Reactions of Ethenol by H Atom, J. Phy. Chem. A，2011, 115，1602.
(10) Cun-Xi Liu, Hai-Xia Wang, Ze-Rong Li*,Han-Bing Rao, Chong-Wen Zhou, Xiang-Yuan Li. Accurate Prediction of Enthalpies of Formation for a Large Set of Organic compounds. J Comput Chem, 2010,31，2585.
(11) HANBING RAO, Zerong LI*, et.al. Identification of Small Molecule Aggregators From Large Compound Libraries by Support Vector Machines . J. Comput. Chem. 2010,31,752.
(12) Ning-Xin Tan, Ping Li, Han-Bing Rao, ZeRong Li*, Xiang-Yuan Li. Prediction of the acute toxicity of chemical compounds to the fathead minnow by machine learning approaches. Chemometr Intell Lab，2010,100,66.