分子构象多模态优化算法设计与实现

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1、浙江工业人学硕士学位论文DESIGNANDIMPLEMENT△LTIoNoFMUI』rI．MoDALMoLECULARCoNFoRM【ATIoNSPACEoPTIMIZATIONABSTRACT嘞thecompletionofHumanGenomeProjectandthedevelopmentonthefieldofproteinresearcktheproteinconformationdeterminationandtherelationofprotein’Smechanismanditsstructureturntob

2、eoneofthemostchallengeproblemsinthefieldofmolecularbiology．AccordingtoAnfmsenrule，takingadvantageofcompmertechnologyandoptimizationmethods，proteinstructuredeterminationalreadybecomethemostactiveresearchfieldinbioinformationtechnologybasedonthea．rllillOacidsequence．O

3、ntheaspectofmathematicsview,theabinitiomethodinproteinstructurepredictionbelongstothecategoryofglobaloptimizationproblems，whichemploysoneormoreoptimizationalgorithmstosearchtheconformationspace，expectingdetectthesteadystructure、Ⅳitlltheminimalenergy．Forthecomplexstr

4、uctureofproteinstructure，thetraditionalmethodsarenotcompetent谢廿lthistask．Forthesefactors，itisquiteimportanttodesignanefficient，hi曲reliableglobaloptimizationbasedonthespecificproblemmodel．Thecontentandthemainresearchresultsofthisdissertationaleasfollows：(1)Wemakearev

5、iewofthebackgroundofproteinstructureprediction,anditsdevelopment．ForthetoughoptimizationproblemsonhJ曲dimensionconformationoptimization,weintroducethecurrentsituationinmolecularconformationoptimizationanditsdevelopmentindetail，andanalysethepopularconformationaloptimi

6、zationmethodsandit’Smeritanddemeritatthesametime．(2)Weintroducetheexistedmolecularforcefieldmodelindetail，andputfocusontheECEPP／3forcefieldmodelwhichisemployedinthispaperandthetransformationmethodfromcartesiancoordinatestodihedralanglecoordinates．(3)Weimplementaclas

7、sicalalgorithm—CorrformationalSpaceAnnealing(CSA)withC++object-orientedprogramminglanguagebasedontheWindowsXPplatform．CSAisquiteefficientinsolvingproteinstmcturedeterminationproblems．AndourexperimentsprovedthisjudgementandacquiredthesteadyconformationofMet—Enkepalin

8、viathismethod诹thECEPP／3forcefield．1ll浙江二[业大学硕士学位论文(4)BasedODtheECEPP／3forcefield,weintroduceahybridoptimizationmethodCSA—DE，whichtakesadva