單鏈高分子相轉(zhuǎn)變和蛋白質(zhì)設(shè)計(jì).pdf

1、中國科學(xué)技術(shù)大學(xué)碩士學(xué)位論文單鏈高分子相轉(zhuǎn)變和蛋白質(zhì)設(shè)計(jì)姓名：王元元申請學(xué)位級別：碩士專業(yè)：高分子化學(xué)與物理指導(dǎo)教師：梁好均2002.5.1中國科學(xué)技術(shù)大學(xué)碩士畢業(yè)論文ABSTRACTInthisthesis，multicanonicalMonteCarlomethodhasbeenappliedtostudythethermodynamicsofahomopolymerchainandaheteropolymerchainof4hyd

2、rophobicand26hydrophilicsegmentswiththeLennard—JonespotentialinathreedimensionalO盡latticemodelTheresultsCOnfi肌thereindeedexistsaliquidsolidlikefirstordertransitionatlowertemperaturesforafreejointchainrevealingthatthetran

3、sitionisacharacteristicofahomopolymerchain，independentofthealgorithmsandpotentialusedinsimulationFurthermore，ItisapprovedthatthemulticanonicalalgorithmsprovideUSapracticalwaytoaccuratelycalculatethermodynamicpropertiesof

4、thechainatlowertemperatureThecollapsetransitionofaheteropolymerchaincooledfromhighertemperatureisabletobeseparatedinthreesteps：first，thehydrophobicsegmentsassociatemgethertoformahydrophobiccore；then，thehydrophilicsegment

5、scollapseonthesurfaceofthecore；finallytheheteropolymerchainreorganizesintoitslowestenergystateSecondlyinathreedimensionalofflatticemodel，MetropolisMonteCarlomethodandShakhnovichandGutin’SmethodofminimizingHamiltonianisap

6、pliedtOproteindesignTheresultsrevealthatthenumberofthetypeofaminoacidsisoneofimportantfactorsthatdeterminesthedesignabilityofaproteinForachainmadeof16residues，thedesignedproteincouldfoldintoitsnativestatefromanarbitraryi

7、nitialrandomcoilconformationunderappropriateconditionsonlywhenthenumberoftypeofaminoacidincreasedto4Furthermore，wefoundthenumberofthetypeofhydrophobicaminoacidsisamoreimportantfactorthanthatofthepolaraminoacidsintheprote