计算机辅助药物设计结课作业 DUO

计算机辅助药物设计结课作业学院：生物工程专业：生物制药学号：10045116姓名：冯倩计算机辅助药物设计结课作业1一、利用chemdraw做5个分子结构或反应式，展示分子至少5种不同显示元素或显示方式NNNH2H3CNSCH3OHClC6H17OOCCH3HCOOHOHH3COHH3CCH3计算机辅助药物设计结课作业2CHCHNHCH3CHCH2N(CH3)2ClCCNCHCH2N(CH3)2CH3二、从RCSBproteindatabank下载蛋白文件，利用chimera显示其结构，至少包含ribbons，化学键，原子，表面和文字标记等显示元素计算机辅助药物设计结课作业3三、利用chem3d做至少2个分子3d图像，包含不同显示方式并标记个别原子或键参数计算机辅助药物设计结课作业4计算机辅助药物设计结课作业5计算机辅助药物设计结课作业6四、利用Arguslab对接至少2个分子，列出对接结果（对接输出结果文件里的内容，如能量等）(1)***************************************************ArgusLab(tm)****Version4.0***计算机辅助药物设计结课作业7*Copyright(c)1996-2004****PlanariaSoftwareLLC**ALLRIGHTSRESERVED****[e-mail]****************************************************************************************************************************WARNING--ArgusLabmaynotbeusedinanymannerthatcompeteswiththebusinessofPlanariaSoftwareLLCorwillprovideassistancetoanycompetitorofPlanariaSoftwareLLC.ThelicenseeofthisprogramisprohibitedfromgivinganycompetitorofPlanariaSoftwareLLC.accesstothisprogram.Byusingthisprogram,theuseracknowledgesthatPlanariaSoftwareLLC.isengagedinthebusinessofcreatingandlicensingsoftwareinthefieldofcomputationalchemistryandrepresentsandwarrantstoPlanariaSoftwareLLCthatitisnotacompetitorofPlanariaSoftwareLLC.andthatitwillnotusethisprograminanymannerprohibitedabove.***********************************************************************Calculationstarttime:TueJun1800:19:582013***********************************************Dockingligand:Unnamed***********************************************计算机辅助药物设计结课作业8Ligandatomtypeinformation*****************************1.(3768)C:Hydrophobic2.(3769)C:Polar3.(3770)C:Hydrophobic4.(3771)C:Hydrophobic5.(3772)C:Hydrophobic6.(3773)C:Hydrophobic7.(3774)N:Polar8.(3775)C:Polar9.(3776)C:Polar10.(3777)N:Polar11.(3778)C:Polar12.(3779)C:Hydrophobic13.(3780)O:H-bondacceptor14.(3781)O:H-bondacceptor15.(3782)C:Polar16.(3783)C:Hydrophobic17.(3784)C:Polar18.(3785)C:Hydrophobic19.(3786)C:Hydrophobic20.(3787)C:Hydrophobic21.(3788)C:Hydrophobic22.(3789)C:Hydrophobic23.(3790)Cl:Hydrophobic24.(3791)C:Hydrophobic25.(3792)C:Hydrophobic26.(3793)C:Hydrophobic27.(3794)C:Hydrophobic28.(3795)C:Hydrophobic29.(3796)Cl:Hydrophobic30.(3797)I:Hydrophobic31.(3798)C:Polar32.(3799)C:Polar33.(3800)N:Polar计算机辅助药物设计结课作业934.(3801)C:Polar35.(3802)C:Polar36.(3803)O:H-bondacceptor37.(3804)C:Polar38.(3805)C:Polar39.(3806)O:H-bondacceptor40.(3807)N:Polar41.(3808)H:atomtypenone42.(3809)H:atomtypenone43.(3810)H:atomtypenone44.(3811)H:atomtypenone45.(3812)H:atomtypenone46.(3813)H:atomtypenone47.(3814)H:atomtypenone48.(3815)H:atomtypenone49.(3816)H:atomtypenone50.(3817)H:atomtypenone51.(3818)H:atomtypenone52.(3819)H:atomtypenone53.(3820)H:atomtypenone54.(3821)H:atomtypenone55.(3822)H:atomtypenone56.(3823)H:atomtypenone57.(3824)H:atomtypenone58.(3825)H:atomtypenone59.(3826)H:atomtypenone60.(3827)H:atomtypenone61.(3828)H:atomtypenone62.(3829)H:atomtypenone63.(3830)H:atomtypenone64.(3831)H:atomtypenone65.(3832)H:atomtypenone66.(3833)H:atomtypenone67.(3834)H:atomtypenone计算机辅助药物设计结课作业10***************************************************ArgusDockSearchEngine***************************************************Settingsforthedockingrun****************************NumberofLigandtorsions=5NumberofTargettorsions=0Precision=RegularPrecisionAugmentrootnodewithinnertorsions=falseMaximumnumberofposes=150StartthedockingLigandextendedrootnoderadii:primary=5.02069,secondary=3.10689,tertiary=2.24397searchpointsfromatotalof232gridpointsRootnodeconfiguration0Numberofcandidateposesfound=01sec.tocompletetheinitialsearch.NoacceptableligandposeswerefoundDockingrun:elapsedtime=1seconds(2)***************************************************ArgusLab(tm)****Version4.0****Copyright(c)1996-2004****PlanariaSoftwareLLC*计算机辅助药物设计结课作业11*ALLRIGHTSRESERVED****[e-mail]****************************************************************************************************************************WARNING--ArgusLabmaynotbeusedinanymannerthatcompeteswiththebusinessofPlanariaSoftwareLLCorwillprovideassistancetoanycompetitorofPlanariaSoftwareLLC.ThelicenseeofthisprogramisprohibitedfromgivinganycompetitorofPlanariaSoftwareLLC.accesstothisprogram.Byusingthisprogram,theuseracknowledgesthatPlanariaSoftwareLLC.isengagedinthebusinessofcreatingandlicensingsoftwareinthefieldofcomputationalchemistryandrepresentsandwarrantstoPlanariaSoftwareLLCthatitisnotacompetitorofPlanariaSoftwareLLC.andthatitwillnotusethisprograminanymannerprohibitedabove.***********************************************************************Calculationstarttime:SatJun2922:53:332013***********************************************Dockingligand:Fragment***********************************************Ligandatomtypeinformation*****************************1.(3768)C:Hydrophobic计算机辅助药物设计结课作业122.(3769)C:Hydrophobic3.(3770)C:Hydrophobic4.(3771)C:Hydrophobic5.(3772)C:Hydrophobic6.(3773)C:Hydrophobic7.(3774)C:Polar8.(3775)N:Polar9.(3776)C:Hydrophobic10.(3