劉桂霞 教授 博士生導(dǎo)師
Guixia Liu
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電話(Tel): +86-21-64250811
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傳真(Fax): +86-21-64253651
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E-mail: gxliu@ecust.edu.cn
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個(gè)人簡(jiǎn)介
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女，中共黨員，教授，博士生導(dǎo)師。
1997年7月畢業(yè)于遼寧師范大學(xué)化學(xué)系，獲理學(xué)學(xué)士學(xué)位；同年，被推薦免試進(jìn)入吉林大學(xué)理論化學(xué)研究所攻讀研究生，在唐敖慶院士和李澤生教授的指導(dǎo)下，從事小分子反應(yīng)勢(shì)能面、反應(yīng)機(jī)理的量子化學(xué)研究，于2002年6月獲理學(xué)博士學(xué)位；2002年至2004年進(jìn)入中國(guó)科學(xué)院上海藥物研究所博士后流動(dòng)站，在陳凱先院士和蔣華良研究員的指導(dǎo)下，從事生物大分子體系的分子動(dòng)力學(xué)模擬和計(jì)算機(jī)輔助藥物設(shè)計(jì)方面的博士后研究；2004年9月至今在華東理工大學(xué)藥學(xué)院任教，現(xiàn)任教授、博士生導(dǎo)師。2006年獲評(píng)“上海高校優(yōu)秀青年教師”；2007年入選“上海市青年科技啟明星”計(jì)劃。
研究興趣主要集中在計(jì)算機(jī)輔助藥物設(shè)計(jì)和分子動(dòng)力學(xué)模擬研究，兼顧量子化學(xué)計(jì)算。近年來，已在J. Phys. Chem. B, J. Phys. Chem. A, ChemPhysChem, Bioorg. Med. Chem. 等國(guó)內(nèi)外重要學(xué)術(shù)刊物上發(fā)表SCI論文70余篇。先后承擔(dān)和參加多個(gè)研究項(xiàng)目，主要包括國(guó)家“863”高科技項(xiàng)目、國(guó)家基礎(chǔ)研究重點(diǎn)規(guī)劃(973)項(xiàng)目和國(guó)家自然科學(xué)基金項(xiàng)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 |
| 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. 計(jì)算機(jī)輔助藥物設(shè)計(jì)
利用同源模擬、分子對(duì)接、虛擬篩選、、定量構(gòu)效關(guān)系（3D-QSAR）等計(jì)算機(jī)輔助藥物設(shè)計(jì)方法，結(jié)合化學(xué)信息學(xué)技術(shù)，實(shí)現(xiàn)藥物分子的設(shè)計(jì)；
2. 分子模擬和分子動(dòng)力學(xué)模擬
研究藥物與靶標(biāo)蛋白的結(jié)合和解離過程，以及藥物與靶標(biāo)之間、蛋白與蛋白之間的相互作用機(jī)理；
3. 量子化學(xué)
用ab initio和DFT方法計(jì)算氣態(tài)離子－分子反應(yīng)﹑自由基反應(yīng)勢(shì)能面，研究反應(yīng)機(jī)理；計(jì)算反應(yīng)速率常數(shù)，研究反應(yīng)速率與溫度之間的相互依賴關(guān)系；以及C40等富勒烯結(jié)構(gòu)和穩(wěn)定性的理論研究。
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.
獲獎(jiǎng)成果
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1. 2007年，上海市“青年科技啟明星”；
2. 2009年，所指導(dǎo)的研究生曾娟的碩士學(xué)位論文獲評(píng)“上海市研究生優(yōu)秀成果（學(xué)位論文）”；
3. 2010年，校“優(yōu)秀研究生指導(dǎo)教師”；
4. 2010年，校“優(yōu)秀青年女教師”；
5. 2012年，校“育英獎(jiǎng)”一等獎(jiǎng)；
6. 2012年，校“教育教學(xué)成果獎(jiǎng)”一等獎(jiǎng)（第三完成人）。
代表性論著
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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.
