刘桂霞副教授
AssociateProfessorLiu,Guixia
--------------------------------------------------------------------------------
电话(Tel):+86-21-64250811
--------------------------------------------------------------------------------
传真(Fax):+86-21-64253651
--------------------------------------------------------------------------------
E-mail:gxliu@ecust.edu.cn
--------------------------------------------------------------------------------

个人简介
--------------------------------------------------------------------------------
女，1974年1月生，辽宁省抚顺市人，中共党员，副教授，硕士生导师。
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研究工作；2004年9月被华东理工大学药学院聘为副教授、硕士生导师（药物化学专业，化学生物技术与工程专业硕导）。2007年，入选“上海市青年科技启明星”计划。
目前，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50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。

EDUCATIONALBACKGROUND
09/1997-07/2002
Ph.D.inQuantumChemistry,InstituteofTheoreticalChemistry,StateKeyLaboratoryofTheoreticalandComputationalChemistry,JilinUniversity,Changchun,China
09/1993-07/1997
B.S.inChemistry,DepartmentofChemistry,LiaoningNormalUniversity,Dalian,China



WORKINGEXPERIENCE
09/2004-Present
AssociateProfessorintheLaboratoryofMolecularModeling&Design,ShanghaiKeyLaboratoryofNewDrugDesign,SchoolofPharmacy,EastChinaUniversityofScience&Technology,Shanghai,China
07/2002-08/2004
PostdoctoralfellowintheDrugDiscoveryandDesignCenter,StateKeyLaboratoryofDrugResearch,ShanghaiInstituteofMateriaMedica,CAS,Shanghai,China
Researcharea:Computer-AidedDrugDesign




研究方向
--------------------------------------------------------------------------------
1.计算机辅助药物设计
利用同源模拟，分子对接，虚拟筛选，以及定量构效关系（3D-QSAR）等方法实现计算机辅助药物分子设计；
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abinitio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。

RESEARCHFIELDS
1.Computer-aideddrugdesignbymeansofvirtualscreening,3D-QSARanalysis,pharmacophoremodeling,moleculardocking,etc.
2.Moleculardynamicssimulationsonbiomacromolecules,especiallyonthediabetesrelatedtargets.
3.Quantumchemicalstudiesonsomereactionmechanisms.
获奖成果
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
REPRESENTATIVEPUBLICATIONS
1.CongyingXu,FeixiongCheng,LeiChen,ZhengDu,WeihuaLi,GuixiaLiu*,PhilipW.LeeandYunTang*.InsilicopredictionofchemicalAmesmutagenicity.J.Chem.Inf.Model.,2012,52,2840-2847.
2.GuopingHu,XiLi,XuanZhang,YaozongLi,LeiMa,LiumengYang,GuixiaLiu,WeihuaLi,JinHuang,XuShen,LihongHu,YongtangZheng,YunTang.DiscoveryofinhibitorstoblockinteractionsofHIV-1integrasewithhumanLEDGF/p75viastructure-basedvirtualscreeningandbioassays.J.Med.Chem.,2012,55,10108-10117.
3.FeixiongCheng,YadiZhou,JieLi,WeihuaLi,GuixiaLiu,YunTang.Computationalpredictionofchemical-proteininteractions:multitarget-QSARversuscomputationalchemogenomicmethods.Mol.BioSyst.,2012,8(9):2373-2384.
4.FeixiongCheng,YadiZhou,WeihuaLi,GuixiaLiu,YunTang.Predictionofchemical-proteininteractionsnetworkwithweightednetwork-basedinferencemethod.PLoSONE,2012,7(7),e41064.
5.GuopingHu,GuanglinKuang,WenXiao,WeihuaLi,GuixiaLiu,YunTang.Performanceevaluationof2Dfingerprintand3Dshapesimilaritymethodsinvirtualscreening.J.Chem.Inf.Model.,2012,52,1103-1113.
6.DeyanWu,FangfangJin,WeiqiangLu,JinZhu,CuiLi,WeiWang,XuShen,YunTang,HualiangJiang,JinHuang*,GuixiaLiu*,JianLi*.Synthesis,structure-activityrelationshipandpharmacophoremodelingstudiesofpyrazole-3-carbohydrazonederivativesasdipeptidylpeptidaseIVinhibitors.Chem.Biol.DrugDes.,2012,79,897-906.
7.CuiLi,WeiqiangLu,ChunhuaLu,WenXiao,XuShen,JinHuang*,GuixiaLiu*,andYunTang.IdentificationofdiversedipeptidylpeptidaseIVinhibitorsviastructure-basedvirtualscreening.J.Mol.Model.,2012,18,4033-4042.
8.HongweiShi,XianguiHuang,GuixiaLiu*,KunqianYu,CongyingXu,WeihuaLi,BubingZeng*,YunTang*.Theroleofbenzoicacidinproline-catalyzedasymmetricMichaeladdition:adensityfunctionaltheorystudy.Int.J.QuantumChem.,2012,inpress(DOI:10.1002/qua.24297).
9.FeixiongCheng,ChuangLiu,JingJiang,WeiqiangLu,WeihuaLi,GuixiaLiu,WeixingZhou,JinHuang,YunTang.Predictionofdrug-targetinteractionsanddrugrepositioningvianetwork-basedinference.PLoSComput.Biol.,2012,8,e1002503.
10.QiongDeng,XiaopengHe*,HongweiShi,BaoqinChen,GuixiaLiu*,YunTang,YitaoLong,GuorongChen*,KaixianChen.Theconcisecue-AACligationremarkablyenhancesthecorrosioninhibitivepotencyofnaturalaminoacidsformildsteelinHCl.Industrial&EngineeringChemistryResearch,2012,51,7160-7169.
11.JieShen,JingJiang,GuanglinKuang,ChengfangTan,GuixiaLiu,JinHuang*,TangY*.Discoveryandstructure-activityanalysisofselectiveestrogenreceptormodulatorsviasimilarity-basedvirtualscreening.Eur.J.Med.Chem.,2012，54:188-196.
12.FeixiongCheng,YutakaIkenaga,YadiZhou,YueYu,WeihuaLi,JieShen,ZhengDu,LeiChen,CongyingXu,GuixiaLiu,PhilipW.Lee,andYunTang.Insilicoassessmentofchemicalbiodegradability.J.Chem.Inf.Model.,2012,52,655-669.
13.ZhonghuaShen,FeixiongCheng,YouXu,JingFu,WenXiao,JieShen,GuixiaLiu,WeihuaLi,andYunTang.InvestigationofindazoleunbindingpathwaysinCYP2E1bymoleculardynamicssimulations.PLoSONE,2012,7(3),e33500.
14.QiongDeng,HongweiShi,BaoqinChen,XiaopengHe,GuixiaLiu,YunTang,YitaoLong,GuorongChen.Clickchemistryasaconciseandpowerfultoolforremarkablyenhancingtheanticorrosionpotencyofnaturalaminoacids.Corros.Sci.,2012,57,220-227.
15.FeixiongCheng,YueYu,YadiZhou,ZhonghuaShen,WenXiao,GuixiaLiu,WeihuaLi,PhilipW.Lee,YangTang.InsightsintomolecularbasisofcytochromeP450inhibitorypromiscuityofcompounds.J.Chem.Inf.Model.,2011,51,2482-2495.
16.FangfangJin,ChunhuaLu,XianqiangSun,WeihuaLi,GuixiaLiu*,YunTang*.Insightsintothebindingmodesofhumanβ3-adrenergicreceptoragonistswithligand-basedandreceptor-basedmethods.Mol.Divers.,2011,15,817-831.
17.JingFang,JieShen,FeixiongCheng,ZhejunXu,GuixiaLiu,YunTang.ComputationalInsightsintoLigandSelectivityofEstrogenReceptorsfromPharmacophoreModeling.MolecularInformatics,2011,30,539-549.
18.YouXu,ZhonghuaShen,JieShen,GuixiaLiu,WeihuaLi,YunTang.ComputationalinsightsintothedifferentcatalyticactivitiesofCYP2A13andCYP2A6onNNK.J.Mol.Graph.Model.,2011,30,1-9.
19.FeixiongCheng,YueYu,JieShen,LeiYang,WeihuaLi,GuixiaLiu,PhilipW.Lee,YunTang.ClassificationofCytochromeP450InhibitorsandNoninhibitorsUsingCombinedClassifiers.J.Chem.Inf.Model.,2011,51,996-1011.
20.FeixiongCheng,JieShen,YueYu,WeihuaLi,GuixiaLiu,PhilipW.Lee,andYunTang*.InSilicopredictionofTetrahymenapyriformistoxicityfordiverseindustrialchemicalswithsubstructurepatternrecognitionandmachinelearningmethods.Chemosphere,2011,82,1636-1643.
21.CuiLi,JieShen,WeihuaLi,ChunhuaLu,GuixiaLiu*,YunTang*.Possibleligandentry/releasepathwayofdipeptidylpeptidaseIVinvestigatedbymoleculardynamicssimulations.Proteins,2011,79,1800-1809.
22.ChunhuaLu,FangfangJin,CuiLi,WeihuaLi,GuixiaLiu*,YunTang*.Insightsintobindingmodesof5-HT2creceptorantagonistswithligand-basedandreceptor-basedmethods.J.Mol.Model.,2011,17,2513-2523.
23.WeihuaLi,JieShen,GuixiaLiu,YunTang,TyujiHoshino.ExploringcoumarinegresschannelsinhumancytochromeP4502A6byrandomaccelerationandsteeredmoleculardynamicssimulations.Proteins,2011,79,271-281.
24.YaozongLi,JieShen,XianqiangSun,WeihuaLi,GuixiaLiu,YunTang,Accuracyassementofprotein-baseddockingprogramsagainstDNAtargets,J.Chem.Inf.Model.,2010,50,1134-1146.
25.JianxinCheng,GuixiaLiu*,JingZhang,ZhejunXu,YunTang*.Insightsintosubtypeselectivityofopioidagonistsbyligand-basedandstructure-basedmethods.J.Mol.Model.,2011,17,477-493.
26.ZhejunXu,FeixiongCheng,ChenxiaoDa,GuixiaLiu,YunTang.PharmacophoremodelingofhumanadenosinereceptorA2Aantagonists.J.Mol.Model.,2010,16,1867-1876.
27.FeixiongCheng,ZhejunXu,GuixiaLiu,YunTang.InsightsintobindingmodesofadenosineA2Bantagonistswithligand-basedandreceptor-basedmethods.Eur.J.Med.Chem.,2010,45,3459-3471.
28.JieShen,WeihuaLi,GuixiaLiu,YunTang,HualiangJiang.Computationalinsightsintomechanismofligandunbindingandselectivityofestrogenreceptors.J.Phys.Chem.B,2009,113,10436-10444.
29.JingZhang,GuixiaLiu*,YunTang.Chemicalfunction-basedpharmacophoregenerationofselectivek-opioidreceptoragonistsbycatalystandphase.J.Mol.Model.,2009,15,1027-1041.
30.JuanZeng,WeihuaLi,YaxueZhao,GuixiaLiu*,YunTang*,HuangliangJiang.Insightsintoligandselectivityinestrogenreceptorisoforms:moleculardynamicssimulationsandbindingfreeenergycalculations.J.Phys.Chem.B,2008,112,2719-2726.
31.ZhaohuLin,HongShen,JinHuang,ShuaiChen,LiliChen,JingChen,GuixiaLiu,HualiangJiang,XuShen.Butyl4-(butyryloxy)benzoatefunctionsasanewselectiveestrogenreceptorβagonistandinducesGLUT4expressioninCHO-K1cells.J.SteroidBiochem.Mol.Biol.,2008,110,150-156.
32.YaxueZhao,WeihuaLi,JuanZeng,GuixiaLiu,YunTang.InsightsintotheinteractionsbetweenHIV-1integraseandhumanLEDGF/p75bymoleculardynamicssimulationandfreeenergycalculation.Proteins:Structure,Function,andBioinformatics,2008,72,635-645.
33.JieShen,YipingDu,YaxueZhao,GuixiaLiu,YunTang.Insilicopredictionofblood-brainpartitioningusingachemometricmethodcalledGeneticAlgorithmBasedVariableSelection.QSARComb.Sci.,2008,27,704-717.
34.JuanZeng,GuixiaLiu*,YunTang,HualiangJiang.3D-QSARstudiesonfluoropyrrolidineamidesasdipeptidylpeptidaseIVinhibitorsbyCoMFAandCoMSIA.J.Mol.Model.,2007,13,993-1000.
35.GuixiaLiu,JinzhiTan,ChunyingNiu,JianhuaShen,XiaominLuo,XuShen,KaixianChen,HualiangJiang.Moleculardynamicssimulationsoftheinteractionbetweenprotein-tyrosinephosphatase1Bandabidentateinhibitor.Acta.Pharmacol.Sin.,2006,27,100-110.
36.GuixiaLiu,ZhenshanZhang,XiaominLuo,Jianhua,Shen,HongLiu,XuShen,KaixianChen,HualiangJiang.Inhibitorymodeofindole-2-carboxamidederivativesagainstHLGPa:moleculardockingand3D-QSARanalyses.Bioorg.Med.Chem.,2004,12,4147-4157.
37.GuixiaLiu,ZeshengLi,YihongDing,QiangFu,XuriHuangChiachungSun,AuchinTang.Water-assistedisomerizationfromlinearpropargylium(H₂CCCH⁺)tocyclopropenylium(c-C₃H₃⁺).J.Phys.Chem.A,2002,106,10415-10422.
38.GuixiaLiu,YihongDing,ZeshengLi,QiangFu,XuriHuang,ChiachungSun,AuchinTang,Theoreticalstudyonmechanismsofthehigh-temperaturereactionsC₂H₃+H₂OandC₂H₄+OH,Phys.Chem.Chem.Phys.,2002,4,1021-1027.
39.GuixiaLiu,ZeshengLi,JingfaXiao,JingyaoLiu,QiangFu,XuriHuang,ChiachungSun,AuchinTang.CalculationsoftherateconstantsforthehydrogenabstractionreactionsC₂H₃+CH₄→C₂H₄+CH₃andC₂H₃+C₂H₆→C₂H₄+C₂H₅.ChemPhysChem,2002,No.7,625-629.