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1、TheProteinFoldingProblemYiFangProteinsProteinsarethemostimportantperformersoflifeactivities.Theyarenature'srobots.Theyparticipateineverylifephenomenon:regulatephysiologicalprocesses;catalyzechemicalreactions;formsupportingstructures;transfersignalssothatwecanf
2、eel,hear,andsee;formtheimmunesystemtodealwithintruders;absorbenergyfromlight;helpreplicateDNA;etc.AminoAcidsProteinsarepolymers,buildingfromstandardblockscalledaminoacids.Thereare20kindsofaminoacids.StructuresofProteinsProteinscanhaveinfinitedifferentstructure
3、s,forexample,bychangingtheIandINativeStructuresofProteinsAlthoughaproteincanhaveinfinitestructures,onlyoneshape,calledthenativestructureoftheprotein,canperformthebiologicalfunctionoftheprotein.Wrongshapesofproteins,arecausesofmanydiseases.ProteinFoldingAnami
4、noacidschainisalongandthinstring.Thisstringinspacecanforminfinitedifferentshapes.Onlyoneshape,calledthenativestructureoftheprotein,canperformthebiologicalfunctionoftheprotein.ProteinFoldingPhysically,anaminoacidchainisaverylongandverythinstring.Incell,anewamin
5、oacidchain,especiallysmallones(100to400residues)willautomaticallyfoldtoitsnativestructure.Thisprocessiscalledproteinfolding.ProteinFoldingProblemFoldingCode:whatisthefundamentallawoffoldingStructurepredictionFoldingprocessDominateForceWhatisthedominateforceinp
6、roteinfolding?Hydrogenbonding?Hydrophobiceffect?ThermodynamicalPrincipleThenativestructuralofaproteinisdeterminedbyitsaminoacidsequenceAmongallpossiblestructures(conformations),thenativestructurehastheleastGibbsfreeenergyStructurePredictionFromlocaltoglobalTak
7、ingaglobalviewPrimarystructure,theaminoacidsequence,dependsonthesequencingofDNAsequenceStructurePredictionFirstprincipleLackofGibbsfreeenergyprohibitionG(X)=?HomologusPredictionDependingondatabaseFromlocaltoglobalDrawingtigerbycat’simageStillbeingthemostsucces
8、sfulmethodFirstPrinciplePredictionFollowingFundamentalLawsNotdependingondatabaseduringpredictionRevealinsightfortheinverseproblem,giventheshape,arrangeanaminoacidsequencesuchthatit