C7eq2

(1)N=1(2)N=2(3)N=3(4)N=4(5)N=5(6)N=6(7)N=7(8)N=8(9)N=9(10)N=10(11)N=11(12)N=12(13)N=13(14)N=14(15)N=15(16)N=16(17)N=17(18)N=18(19)N=19(20)N=20(21)N=21(22)N=22(23)N=23(24)N=24(25)N=25(26)N=26(27)N=27(28)N=28(29)N=29(30)N=30(31)N=60(32)N=90(33)N=120(34)N=132FigureS1Thefree-energylandscapesofthe(,)spaceforthealaninedipeptidesystemwithusingourexplorationscheme.
Nisthenumberofiterationstoobtaineachfigure.
ThePMFvaluesattheregionscoloredinwhite,wherethesamplingdataarenotobtained,aresettoinfinity.
(a)(b)(c)(d)FigureS2ThetypicalstructuresofR,C7eq,C7ex,andLconformationsobtainedfromourautomatedexplorationprocedure.
TableS1Computational(wallandcore)timesweusedforcalculationsofourmethodandtheUS+WHAMmethod(*).
OurmethodTheUS+WHAMmethodOneequilibrationprocessperwindow(sec)21(128)21(128)Onerunforsamplingperwindow(sec)429(2568)429(2568)Thewholerun(sec)5850070200(*)IntelCorei73960X(6core)processorisused.
Thecoretimesarealsoshowninparentheses.
(EQ1)N=60(EQ1)N=90(EQ1)N=132(EQ2)N=60(EQ2)N=90(EQ2)N=132(EQ3)N=60(EQ3)N=90(EQ3)N=132(EQ4)N=60(EQ4)N=90(EQ4)N=132(TS1)N=60(TS1)N=90(TS1)N=132(TS2)N=60(TS2)N=90(TS2)N=132(TS3)N=60(TS3)N=90(TS3)N=132(TS4)N=60(TS4)N=90(TS4)N=132FigureS3Thefree-energylandscapesforthelocalareasaroundtheequilibriumconformations(EQ)andtransitionstates(TS).
Nisthenumberofiterationstoobtaineachfigure.
EQn(n=1~4)andTSn(1-4)correspondtothosepresentedintable1.
Thewhitelandscapecorrespondstothearea,inwhichthesamplinghasnotbeenperformedyet(seeFigureS1)andsothePMFvaluesweresettoinfiniteforclarity.
BecausethenumericaltreatmentmakesthePMFvaluesofthepointssurroundedbythewhiteregionunreliable,wedonotcolorsuchpoints.