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1、BehaviorofProtein-InspiredSyntheticRandomHeteropolymersShaynaL.Hilburg†,ZhiyuanRuan‡,TingXu‡,¶,§,∥,AlfredoAlexander-Katz,††DepartmentofMaterialsScienceandEngineering,MassachusettsInstituteofTechnology,Cambridge,Massachusetts02139,USA‡DepartmentofMate
2、rialsScience&Engineering,§DepartmentofChemistry,and¶Tsinghua-BerkeleyShenzhenInstitute,UniversityofCalifornia,Berkeley,California94720,USA∥MaterialsScienceDivision,LawrenceBerkeleyNationalLaboratory,Berkeley,California94720,USASupplementalInformation
3、1SupplementaryFigure1.SequencecompositionbynumberofmonomerfortheoverallresultsoftheCompositionalDriftprogramandforthe10sequencesselectedforsimulationinthiswork.2SupplementaryFigure2.Snapshotofequilibratedstructuresforallconformationsofallsequences.3S
4、upplementaryFigure2Continued:Sequence6through104SupplementaryFigure3.Atomidentificationofalphacarbon,tail,andCmatomsforuseinanalysismethodsofeachmonomertype.5SupplementaryFigure4Aand4B.SAXSdata.A.SAXSdataof19KDarandomheteropolymerat20,10,5,and2mg/mLc
5、oncentrationsusedforKratkyplotB.Guinieranalysisplotandfitting.Fittingisobtainedusingthefollowingequation:ln%�(�)=ln(�,)−(�/0/3)�0Fittingwasperformedonthe2mg/mLsampledataresultinginRgof34.40±1.28AngstromsfromAUTORGoutputusingATSASsoftware.1(1)Petoukho
6、v,M.V.;Konarev,P.V.;Kikhney,A.G.;Svergun,D.I.ATSAS2.1–towardsautomatedandweb-supportedsmall-anglescatteringdataanalysis.J.Appl.Crystallogr.2007,40(s1),s223–s228.6SupplementaryFigure5.Heteropolymerdihedralangledataforthe10conformationsofsequence3.Mean
7、andstandarddeviationareshownforeachabsolutevalueofthedihedralangleinthebackboneover40nswithasnapshotoftheequilibratedstructureduringthesimulationforeachconformation.Thesamedataisavailableuponrequestfortheother9sequences.7SupplementaryFigure6.Radialdi
8、stributionfunctions.Dataisseparatedbymonomertype.Wecanassessshortrangeorderingusingradialdistributionfunctions(RDFs).TheRDFs,calculatedfromthebeginningoftheside-chains,CmpresentclearpackingofMMAmonomersindicatedbysharppeaksaround4and8Å.Thesepeaksares
