刘桂霞

刘桂霞教授博士生导师

Guixia Liu
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电话(Tel): +86-21-64250811
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传真(Fax): +86-21-64253651
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E-mail: gxliu@ecust.edu.cn
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  个人简介
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         女，中共党员，教授，博士生导师。
         1997年7月毕业于辽宁师范大学化学系，获理学学士学位；同年，被推荐免试进入吉林大学理论化学研究所攻读研究生，在唐敖庆院士和李泽生教授的指导下，从事小分子反应势能面、反应机理的量子化学研究，于2002年6月获理学博士学位；2002年至2004年进入中国科学院上海药物研究所博士后流动站，在陈凯先院士和蒋华良研究员的指导下，从事生物大分子体系的分子动力学模拟和计算机辅助药物设计方面的博士后研究；2004年9月至今在华东理工大学药学院任教，现任教授、博士生导师。2006年获评“上海高校优秀青年教师”；2007年入选“上海市青年科技启明星”计划。
         研究兴趣主要集中在计算机辅助药物设计和分子动力学模拟研究，兼顾量子化学计算。近年来，已在J. Phys. Chem. B, J. Phys. Chem. A, ChemPhysChem, Bioorg. Med. Chem. 等国内外重要学术刊物上发表SCI论文70余篇。先后承担和参加多个研究项目，主要包括国家“863”高科技项目、国家基础研究重点规划(973)项目和国家自然科学基金项目等。

EDUCATIONAL BACKGROUND

09/1997-07/2002	Ph.D. in Computational Chemistry, Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, China
09/1993-07/1997	B.S. in Chemical Education, Department of Chemistry, Liaoning Normal University, Dalian, China

WORKING EXPERIENCE

09/2004-Present	Associate Professor and Professor in the Laboratory of Molecular Modeling & Design, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science & Technology, Shanghai, China
09/2013-09/2014	Visiting Scholar in Translational Informatics Division (with Prof. Tudor Oprea), University of New Mexico School of Medicine, USA
07/2002-08/2004	Postdoctoral fellow in the Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, CAS, Shanghai, China Research area:Computer-Aided Drug Design

研究方向
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  1. 计算机辅助药物设计
     利用同源模拟、分子对接、虚拟筛选、、定量构效关系（3D-QSAR）等计算机辅助药物设计方法，结合化学信息学技术，实现药物分子的设计；

2. 分子模拟和分子动力学模拟
研究药物与靶标蛋白的结合和解离过程，以及药物与靶标之间、蛋白与蛋白之间的相互作用机理；

3. 量子化学
用ab initio和DFT方法计算气态离子－分子反应﹑自由基反应势能面，研究反应机理；计算反应速率常数，研究反应速率与温度之间的相互依赖关系；以及C40等富勒烯结构和稳定性的理论研究。

RESEARCH FIELDS

1. Computer-aided drug design by means of virtual screening, 3D-QSAR analysis, pharmacophore modeling, molecular docking, cheminformatics, etc.

2. Molecular dynamics simulations on biomacromolecules, especially on the diabetes related targets.

3. Quantum chemical studies on some reaction mechanisms.

获奖成果
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1. 2007年，上海市“青年科技启明星”；

2. 2009年，所指导的研究生曾娟的硕士学位论文获评“上海市研究生优秀成果（学位论文）”；

3. 2010年，校“优秀研究生指导教师”；

4. 2010年，校“优秀青年女教师”；

5. 2012年，校“育英奖”一等奖；

6. 2012年，校“教育教学成果奖”一等奖（第三完成人）。

代表性论著
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REPRESENTATIVEPUBLICATIONS

1. Congying Xu, Feixiong Cheng, Lei Chen, Zheng Du, Weihua Li, Guixia Liu*, Philip W. Lee and Yun Tang*. In silico prediction of chemical Ames mutagenicity. J. Chem. Inf. Model., 2012, 52, 2840-2847.

2. Guoping Hu, Xi Li, Xuan Zhang, Yaozong Li, Lei Ma, Liumeng Yang, Guixia Liu, Weihua Li, Jin Huang, Xu Shen, Lihong Hu, Yongtang Zheng, Yun Tang. Discovery of inhibitors to block interactions of HIV-1 integrase with human LEDGF/p75 via structure-based virtual screening and bioassays. J. Med. Chem., 2012, 55, 10108-10117.

3. Feixiong Cheng, Yadi Zhou, Jie Li, Weihua Li, Guixia Liu, Yun Tang. Computational prediction of chemical-protein interactions: multitarget-QSAR versus computational chemogenomic methods. Mol. BioSyst., 2012, 8(9): 2373-2384.

4. Feixiong Cheng, Yadi Zhou, Weihua Li, Guixia Liu, Yun Tang. Prediction of chemical-protein interactions network with weighted network-based inference method. PLoS ONE, 2012, 7(7), e41064.

5. Guoping Hu, Guanglin Kuang, Wen Xiao, Weihua Li, Guixia Liu, Yun Tang. Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening. J. Chem. Inf. Model.,2012, 52, 1103-1113.

6. Deyan Wu, Fangfang Jin, Weiqiang Lu, Jin Zhu, Cui Li, Wei Wang, Xu Shen, Yun Tang, Hualiang Jiang, Jin Huang*, Guixia Liu*, Jian Li*. Synthesis, structure-activity relationship and pharmacophore modeling studies of pyrazole-3-carbohydrazone derivatives as dipeptidyl peptidase IV inhibitors. Chem. Biol. Drug Des., 2012, 79, 897-906.

7. Cui Li, Weiqiang Lu, Chunhua Lu, Wen Xiao, Xu Shen, Jin Huang*, Guixia Liu*, and Yun Tang. Identification of diverse dipeptidyl peptidase IV inhibitors via structure-based virtual screening. J. Mol. Model., 2012, 18, 4033-4042.

8. Hongwei Shi, Xiangui Huang, Guixia Liu*, Kunqian Yu, Congying Xu, Weihua Li, Bubing Zeng*, Yun Tang*. The role of benzoic acid in proline-catalyzed asymmetric Michael addition: a density functional theory study. Int. J. Quantum Chem., 2012, in press (DOI: 10.1002/qua.24297).

9. Feixiong Cheng, Chuang Liu, Jing Jiang, Weiqiang Lu, Weihua Li, Guixia Liu, Weixing Zhou, Jin Huang, Yun Tang. Prediction of drug-target interactions and drug repositioning via network-based inference. PLoS Comput. Biol., 2012, 8, e1002503.

10. Qiong Deng, Xiaopeng He*, Hongwei Shi, Baoqin Chen, Guixia Liu*, Yun Tang, Yitao Long, Guorong Chen*, Kaixian Chen. The concise cue-AAC ligation remarkably enhances the corrosion inhibitive potency of natural amino acids for mild steel in HCl. Industrial & Engineering Chemistry Research, 2012, 51, 7160-7169.

11. Jie Shen, Jing Jiang, Guanglin Kuang, Chengfang Tan, Guixia Liu, Jin Huang*, Tang Y*. Discovery and structure-activity analysis of selective estrogen receptor modulators via similarity-based virtual screening. Eur. J. Med. Chem., 2012，54: 188-196.

12. Feixiong Cheng, Yutaka Ikenaga, Yadi Zhou, Yue Yu, Weihua Li, Jie Shen, Zheng Du, Lei Chen, Congying Xu, Guixia Liu, Philip W. Lee, and Yun Tang. In silico assessment of chemical biodegradability. J. Chem. Inf. Model., 2012, 52, 655-669.

13. Zhonghua Shen, Feixiong Cheng, You Xu, Jing Fu, Wen Xiao, Jie Shen, Guixia Liu, Weihua Li, and Yun Tang. Investigation of indazole unbinding pathways in CYP2E1 by molecular dynamics simulations. PLoS ONE, 2012, 7(3), e33500.

14. Qiong Deng, Hongwei Shi, Baoqin Chen, Xiaopeng He, Guixia Liu, Yun Tang, Yitao Long, Guorong Chen. Click chemistry as a concise and powerful tool for remarkably enhancing the anticorrosion potency of natural amino acids. Corros. Sci., 2012, 57, 220-227.

15. Feixiong Cheng, Yue Yu, Yadi Zhou, Zhonghua Shen, Wen Xiao, Guixia Liu, Weihua Li, Philip W. Lee, Yang Tang. Insights into molecular basis of cytochrome P450 inhibitory promiscuity of compounds. J. Chem. Inf. Model., 2011, 51, 2482-2495.

16. Fangfang Jin, Chunhua Lu, Xianqiang Sun, Weihua Li, Guixia Liu*, Yun Tang*. Insights into the binding modes of human β3-adrenergic receptor agonists with ligand-based and receptor-based methods. Mol. Divers., 2011, 15, 817-831.

17. Jing Fang, Jie Shen, Feixiong Cheng, Zhejun Xu, Guixia Liu, Yun Tang. Computational Insights into Ligand Selectivity of Estrogen Receptors from Pharmacophore Modeling. Molecular Informatics, 2011, 30, 539-549.

18. You Xu, Zhonghua Shen, Jie Shen, Guixia Liu, Weihua Li, Yun Tang. Computational insights into the different catalytic activities of CYP2A13 and CYP2A6 on NNK. J. Mol. Graph. Model., 2011, 30, 1-9.

19. Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang. Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers. J. Chem. Inf. Model., 2011, 51, 996-1011.

20. Feixiong Cheng, Jie Shen, Yue Yu, Weihua Li, Guixia Liu, Philip W. Lee, and Yun Tang*. In Silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods. Chemosphere, 2011, 82, 1636-1643.

21. Cui Li, Jie Shen, Weihua Li, Chunhua Lu, Guixia Liu*, Yun Tang*. Possible ligand entry/release pathway of dipeptidyl peptidase IV investigated by molecular dynamics simulations. Proteins, 2011, 79, 1800-1809.

22. Chunhua Lu, Fangfang Jin, Cui Li, Weihua Li, Guixia Liu*, Yun Tang*. Insights into binding modes of 5-HT2c receptor antagonists with ligand-based and receptor-based methods. J. Mol. Model., 2011, 17, 2513-2523.

23. Weihua Li, Jie Shen, Guixia Liu, Yun Tang, Tyuji Hoshino. Exploring coumarin egress channels in human cytochrome P450 2A6 by random acceleration and steered molecular dynamics simulations. Proteins, 2011, 79, 271-281.

24. Yaozong Li, Jie Shen, Xianqiang Sun, Weihua Li, Guixia Liu, Yun Tang, Accuracy assement of protein-based docking programs against DNA targets, J. Chem. Inf. Model., 2010, 50, 1134-1146.

25. Jianxin Cheng, Guixia Liu*, Jing Zhang, Zhejun Xu, Yun Tang*. Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods. J. Mol. Model., 2011, 17, 477-493.

26. Zhejun Xu, Feixiong Cheng, Chenxiao Da, Guixia Liu, Yun Tang. Pharmacophore modeling of human adenosine receptor A2A antagonists. J. Mol. Model., 2010, 16, 1867-1876.

27. Feixiong Cheng, Zhejun Xu, Guixia Liu, Yun Tang. Insights into binding modes of adenosine A2B antagonists with ligand-based and receptor-based methods. Eur. J. Med. Chem., 2010, 45, 3459-3471.

28. Jie Shen, Weihua Li, Guixia Liu, Yun Tang, Hualiang Jiang. Computational insights into mechanism of ligand unbinding and selectivity of estrogen receptors. J. Phys. Chem. B, 2009, 113, 10436-10444.

29. Jing Zhang, Guixia Liu*, Yun Tang. Chemical function-based pharmacophore generation of selective k-opioid receptor agonists by catalyst and phase. J. Mol. Model., 2009, 15, 1027-1041.

30. Juan Zeng, Weihua Li, Yaxue Zhao, Guixia Liu*, Yun Tang*, Huangliang Jiang. Insights into ligand selectivity in estrogen receptor isoforms: molecular dynamics simulations and binding free energy calculations. J. Phys. Chem. B, 2008, 112, 2719-2726.

31. Zhaohu Lin, Hong Shen, Jin Huang, Shuai Chen, Lili Chen, Jing Chen, Guixia Liu, Hualiang Jiang, Xu Shen. Butyl 4-(butyryloxy)benzoate functions as a new selective estrogen receptor β agonist and induces GLUT4 expression in CHO-K1 cells. J. Steroid Biochem. Mol. Biol., 2008, 110, 150-156.

32. Yaxue Zhao, Weihua Li, Juan Zeng, Guixia Liu, Yun Tang. Insights into the interactions between HIV-1 integrase and human LEDGF/p75 by molecular dynamics simulation and free energy calculation. Proteins: Structure, Function, and Bioinformatics, 2008, 72, 635-645.

33. Jie Shen, Yiping Du, Yaxue Zhao, Guixia Liu, Yun Tang. In silico prediction of blood-brain partitioning using a chemometric method called Genetic Algorithm Based Variable Selection. QSAR Comb. Sci., 2008, 27, 704-717.

34. Juan Zeng,Guixia Liu*, Yun Tang, Hualiang Jiang. 3D-QSAR studies on fluoropyrrolidine amides as dipeptidyl peptidase IV inhibitors by CoMFA and CoMSIA. J. Mol. Model., 2007, 13, 993-1000.

35. Guixia Liu, Jinzhi Tan, Chunying Niu, Jianhua Shen, Xiaomin Luo, Xu Shen, Kaixian Chen, Hualiang Jiang. Molecular dynamics simulations of the interaction between protein-tyrosine phosphatase 1B and a bidentate inhibitor. Acta. Pharmacol. Sin., 2006, 27, 100-110.

36. Guixia Liu, Zhenshan Zhang, Xiaomin Luo, Jianhua, Shen, Hong Liu, Xu Shen, Kaixian Chen, Hualiang Jiang. Inhibitory mode of indole-2-carboxamide derivatives against HLGPa: molecular docking and 3D-QSAR analyses. Bioorg. Med. Chem., 2004, 12, 4147-4157.

37. Guixia Liu, Zesheng Li, Yihong Ding, Qiang Fu, Xuri Huang Chiachung Sun, Auchin Tang. Water-assisted isomerization from linear propargylium (H₂CCCH⁺) to cyclopropenylium (c-C₃H₃⁺). J. Phys. Chem. A, 2002, 106, 10415-10422.

38. Guixia Liu, Yihong Ding, Zesheng Li, Qiang Fu, Xuri Huang, Chiachung Sun, Auchin Tang, Theoretical study on mechanisms of the high-temperature reactions C₂H₃+H₂O and C₂H₄+OH, Phys. Chem. Chem. Phys., 2002, 4, 1021-1027.

39. Guixia Liu, Zesheng Li, Jingfa Xiao, Jingyao Liu, Qiang Fu, Xuri Huang, Chiachung Sun, Auchin Tang. Calculations of the rate constants for the hydrogen abstraction reactions C₂H₃+CH₄→C₂H₄+CH₃ and C₂H₃+C₂H₆→C₂H₄+C₂H₅. ChemPhysChem, 2002, No. 7, 625-629.