李澤榮 理學博士,四川大學化學學院 教授，物理化學專業博士生導師。
基本介紹
- 中文名：李澤榮
- 畢業院校：四川大學
- 職稱：教授
- 學位：博士
李澤榮 理學博士,四川大學化學學院 教授。1985年本科畢業於四川大學化學系化學專業，1988年碩士畢業於四川大學化學系物理化學專業，1994年博士畢業於四川大學量子化學方向，留校任教至今。2011年-2015年在新加坡國立大學作博士後研究。有近50篇SCI論文發 表。
主要研究方向
1)煤油燃燒熱動力學理論研究
主要研究內容包括：(1) 碳氫燃料燃燒中間體熱力學參數的精確計算，主要方法為組合化學方法和DFT+統計修正; (2) 碳氫燃料燃燒機理及動力學參數的精確計算,主要方法為等鍵反應類動力學方法; (3) 熱動力學參數資料庫的構建；（4）碳氫燃料裂解和燃燒核心機理和詳細機理構建。
2)計算機輔助藥物分子設計和生物信息學
主要研究內容包括：(1) 有機小分子描述符構建；(2) 蛋白質序列描述符構建; (3) 機器學習方法用於藥物先導化合物性質的預測; (4) 小分子-蛋白質相互作用的化學基因法研究。
代表性成果 （獲獎成果、專著、論文、專利）
(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 Chemistry, 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 triphenylene 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 Cyclohexane. Energy & 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. Chemometrics 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 DNA 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.
