计算机辅助药物设计结课作业DUO.docx
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计算机辅助药物设计结课作业DUO.docx
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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
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
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
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
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*
**
*Copyright(c)1996-2004*
**
*PlanariaSoftwareLLC*
*ALLRIGHTSRESERVED*
**
*info@planaria-*
*http:
//www.planaria-*
**
************************************************
***********************************************************************
WARNING--ArgusLabmaynotbeusedinanymannerthatcompeteswith
thebusinessofPlanariaSoftwareLLCorwillprovideassistanceto
anycompetitorofPlanariaSoftwareLLC.Thelicenseeofthisprogram
isprohibitedfromgivinganycompetitorofPlanariaSoftwareLLC.
accesstothisprogram.Byusingthisprogram,theuseracknowledges
thatPlanariaSoftwareLLC.isengagedinthebusinessofcreatingand
licensingsoftwareinthefieldofcomputationalchemistryand
representsandwarrantstoPlanariaSoftwareLLCthatitisnota
competitorofPlanariaSoftwareLLC.andthatitwillnotusethis
programinanymannerprohibitedabove.
***********************************************************************
Calculationstarttime:
TueJun1800:
19:
582013
***********************************************
Dockingligand:
Unnamed
***********************************************
Ligandatomtypeinformation
*****************************
1.(3768)C:
Hydrophobic
2.(3769)C:
Polar
3.(3770)C:
Hydrophobic
4.(3771)C:
Hydrophobic
5.(3772)C:
Hydrophobic
6.(3773)C:
Hydrophobic
7.(3774)N:
Polar
8.(3775)C:
Polar
9.(3776)C:
Polar
10.(3777)N:
Polar
11.(3778)C:
Polar
12.(3779)C:
Hydrophobic
13.(3780)O:
H-bondacceptor
14.(3781)O:
H-bondacceptor
15.(3782)C:
Polar
16.(3783)C:
Hydrophobic
17.(3784)C:
Polar
18.(3785)C:
Hydrophobic
19.(3786)C:
Hydrophobic
20.(3787)C:
Hydrophobic
21.(3788)C:
Hydrophobic
22.(3789)C:
Hydrophobic
23.(3790)Cl:
Hydrophobic
24.(3791)C:
Hydrophobic
25.(3792)C:
Hydrophobic
26.(3793)C:
Hydrophobic
27.(3794)C:
Hydrophobic
28.(3795)C:
Hydrophobic
29.(3796)Cl:
Hydrophobic
30.(3797)I:
Hydrophobic
31.(3798)C:
Polar
32.(3799)C:
Polar
33.(3800)N:
Polar
34.(3801)C:
Polar
35.(3802)C:
Polar
36.(3803)O:
H-bondacceptor
37.(3804)C:
Polar
38.(3805)C:
Polar
39.(3806)O:
H-bondacceptor
40.(3807)N:
Polar
41.(3808)H:
atomtypenone
42.(3809)H:
atomtypenone
43.(3810)H:
atomtypenone
44.(3811)H:
atomtypenone
45.(3812)H:
atomtypenone
46.(3813)H:
atomtypenone
47.(3814)H:
atomtypenone
48.(3815)H:
atomtypenone
49.(3816)H:
atomtypenone
50.(3817)H:
atomtypenone
51.(3818)H:
atomtypenone
52.(3819)H:
atomtypenone
53.(3820)H:
atomtypenone
54.(3821)H:
atomtypenone
55.(3822)H:
atomtypenone
56.(3823)H:
atomtypenone
57.(3824)H:
atomtypenone
58.(3825)H:
atomtypenone
59.(3826)H:
atomtypenone
60.(3827)H:
atomtypenone
61.(3828)H:
atomtypenone
62.(3829)H:
atomtypenone
63.(3830)H:
atomtypenone
64.(3831)H:
atomtypenone
65.(3832)H:
atomtypenone
66.(3833)H:
atomtypenone
67.(3834)H:
atomtypenone
***************************************************
ArgusDockSearchEngine
***************************************************
Settingsforthedockingrun
****************************
NumberofLigandtorsions=5
NumberofTargettorsions=0
Precision=RegularPrecision
Augmentrootnodewithinnertorsions=false
Maximumnumberofposes=150
Startthedocking
Ligandextendedrootnoderadii:
primary=5.02069,secondary=3.10689,tertiary=2.24397
searchpointsfromatotalof232gridpoints
Rootnodeconfiguration0
Numberofcandidateposesfound=0
1sec.tocompletetheinitialsearch.
Noacceptableligandposeswerefound
Dockingrun:
elapsedtime=1seconds
(2)
************************************************
**
*ArgusLab(tm)*
**
*Version4.0*
**
*Copyright(c)1996-2004*
**
*PlanariaSoftwareLLC*
*ALLRIGHTSRESERVED*
**
*info@planaria-*
*http:
//www.planaria-*
**
************************************************
***********************************************************************
WARNING--ArgusLabmaynotbeusedinanymannerthatcompeteswith
thebusinessofPlanariaSoftwareLLCorwillprovideassistanceto
anycompetitorofPlanariaSoftwareLLC.Thelicenseeofthisprogram
isprohibitedfromgivinganycompetitorofPlanariaSoftwareLLC.
accesstothisprogram.Byusingthisprogram,theuseracknowledges
thatPlanariaSoftwareLLC.isengagedinthebusinessofcreatingand
licensingsoftwareinthefieldofcomputationalchemistryand
representsandwarrantstoPlanariaSoftwareLLCthatitisnota
competitorofPlanariaSoftwareLLC.andthatitwillnotusethis
programinanymannerprohibitedabove.
***********************************************************************
Calculationstarttime:
SatJun2922:
53:
332013
***********************************************
Dockingligand:
Fragment
***********************************************
Ligandatomtypeinformation
*****************************
1.(3768)C:
Hydrophobic
2.(3769)C:
Hydrophobic
3.(3770)C:
Hydrophobic
4.(3771)C:
Hydrophobic
5.(3772)C:
Hydrophobic
6.(3773)C:
Hydrophobic
7.(3774)C:
Polar
8.(3775)N:
Polar
9.(3776)C:
Hydrophobic
10.(3777)C:
Polar
11.(3778)N:
H-bondacceptor
12.(3779)C:
Polar
13.(3780)C:
Polar
14.(3781)C:
Hydrophobic
15.(3782)C:
Hydrophobic
16.(3783)C:
Hydrophobic
17.(3784)C:
Hydrophobic
18.(3785)C:
Hydrophobic
19.(3786)C:
Hydrophobic
20.(3787)C:
Hydrophobic
21.(3788)C:
Polar
22.(3789)O:
H-bondacceptorcharged
23.(3790)O:
Polar
24.(3791)H:
atomtypenone
25.(3792)H:
atomtypenone
26.(3793)H:
atomtypenone
27.(3794)H:
atomtypenone
28.(3795)H:
atomtypenone
29.(3796)H:
atomtypenone
30.(3797)H:
atomtypenone
31.(3798)H:
atomtypenone
32.(3799)H:
atomtypenone
33.(3800)H:
atomtypenone
34.(3801)H:
atomtypenone
35.(3802)H:
atomtypenone
36.(3803)H:
atomtypenone
37.(3804)H:
atomtypenone
38.(3805)H:
atomtypenone
39.(3806)H:
atomtypenone
40.(3807)H:
atomtypenone
41.(3808)H:
atomtypenone
***************************************************
ArgusDockSearchEngine
***************************************************
Settingsforthedockingrun
****************************
NumberofLigandtorsions=6
NumberofTargettorsions=0
Precision=RegularPrecision
Augmentrootnodewithinnertorsions=false
Maximumnumberofposes=150
Startthedocking
Ligandextendedrootnoderadii:
primary=2.72634,secondary=2.48889,tertiary=0.0237887
1searchpointsfromatotalof219gridpoints
Rootnodeconfiguration0
Numberofcandidateposesfound=150
1sec.tocompletetheinitialsearch.
pose0fitness=-11.0079
pose1fitness=-11.0077
pose2fitness=-11.0049
pose3fitness=-10.9749
pose4fitness=-10.9615
pose5fitness=-10.9551
pose6fitness=-10.8503
pose7fitness=-10.85
pose8fitness=-10.8167
pose9fitness=-10.8032
pose10fitness=-10.7961
pose11fitness=-10.7767
pose12fitness=-10.7765
pose13fitness=-10.7463
pose14fitness=-10.7442
pose15fitness=-10.7307
pose16fitness=-10.6191
pose17fitness=-10.6189
pose18fitness=-10.586
pose19fitness=-10.5725
pose20fitness=-10.5166
pose21fitness=-10.488
pose22fitness=-10.4668
pose23fitness=-10.4668
pose24fitness=-10.4666
pose25fitness=-10.4382
pose26fitness=-10.4161
pose27fitness=-10.416
pose28fitness=-10.3894
pose29fitness=-10.3894
pose30fitness=-10.3869
pose31fitness=-10.352
pose32fitness=-10.352
pose33fitness=-10.3474
pose34fitness=-10.3071
pose35fitness=-10.3047
pose36fitness=-10.2884
pose37fitness=-10.2687
pose38fitness=-10.2487
pose39fitness=-10.2458
pose40fitness=-10.225
pose41fitness=-10.2063
pose42fitness=-10.1981
pose43fitness=-10.1952
pose44fitness=-10.1702
pose45fitness=-10.166
pose46fitness=-10.1461
pose47fitness=-10.1421
pose48fitness=-10.1406
pose49fitness=-10.1166
pose50fitness=-10.0838
pose51fitness=-10.0769
pose52fitness=-10.069
pose53fitness=-10.0188
pose54fitness=-10.0058
pose55fitness=-10.0008
pose56fitness=-9.97695
pose57fitness=-9.97689
pose58fitness=-9.97517
pose59fitness=-9.94081
pose60fitness=-9.93779
pose61fitness=-9.93042
pose62fitness=-9.92628
pose63fitness=-9.92628
pose64fitness=-9.90153
pose65fitness=-9.90093
pose66fitness=-9.89019
pose67fitness=-9.88712
pose68fitness=-9.87681
pose69fitness=-9.85249
pose70fitness=-9.84514
pose71fitness=-9.84514
pose72fitness=-9.81921
pose73fitness=-9.80355
pose74fitness=-9.77883
pose75fitness=-9.76205
pose76fitness=-9.67817
pose77fitness=-9.67242
pose78fitness=-9.67231
pose79fitness=-9.67153
pose80fitness=-9.67153
pose81fitness=-9.65614
pose82fitness=-9.62655
pose83fitness=-9.58561
pose84fitness=-9.54429
pose85fitness=-9.54393
pose86fitness=-9.53493
pos
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- 计算机辅助药物设计结课作业 DUO 计算机辅助 药物 设计 作业