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ID:40049028
大小:3.18 MB
页数:66页
时间:2019-07-18
《AutoDock4.2_UserGuide》由会员上传分享,免费在线阅读,更多相关内容在学术论文-天天文库。
1、UserGuideAutoDockVersion4.2Updatedforversion4.2.5AutomatedDockingofFlexibleLigandstoFlexibleReceptorsGarrettM.Morris,DavidS.Goodsell,MichaelE.Pique,William“Lindy”Lindstrom,RuthHuey,StefanoForli,WilliamE.Hart,ScottHalliday,RikBelewandArthurJ.OlsonModificationdate:November05,20
2、1208:37D11/P11AutoDock,AutoGrid,AutoDockTools,Copyright©1991-20091ContentsAutomatedDockingIntroduction......................................................................................................3GettingStartedwithAutoDock.............................................
3、.............................3WhatʼsNew?.....................................................................................................5Support..............................................................................................................7TheoryOverviewof
4、theFreeEnergyScoringFunction................................................8UsingAutoDockSTEP1:PreparingCoordinates........................................................................12CreatingPDBQTfileswithAutoDockTools................................................13S
5、TEP2:RunningAutoGrid...............................................................................18CreatinggridparameterfileswithAutoDockTools.....................................19STEP3:RunningAutoDock........................................................................
6、......20Choosingaprotocolforyourapplication....................................................21CreatingdockingparameterfileswithAutoDockTools...............................23STEP4:EvaluatingtheResultsofaDocking...................................................24Information
7、inthedockinglogfile...............................................................24AnalyzingdockingresultswithAutoDockTools..........................................24AppendixI:AutoDockFileFormatsPDBQTformatforcoordinatefiles..................................................
8、..................27PDBQTformatforflexiblereceptorsidechains........
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