学科分类
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1 个结果
  • 简介:Fourcategoriesofglobularproteins,includingall-α,all-β,α+β,andα/βtypes,aresimplifiedastheoff-latticeHNPmodelinvolvingthesecondary-structuralinformationofeachprotein.Thepropensityofthreetypesofresidues,i.e.,H,N,andPtoformasecondarystructureisinvestigatedbasedon146proteinsamples.WefindthatPresiduesareeasytoformα-helices,whereasHresidueshaveahighertendencytoconstructβ-sheets.ThestatisticalanalysisalsoindicatesthattheoccurrenceofPresiduesisinvariablyhigherthanthatofHresidues,whichisindependentofproteincategory.Changesinbond-andnon-bondedpotentialenergiesofallproteinsamplesunderawidetemperaturerangearepresentedbycoarse-grainedmoleculardynamics(MD)simulation.Thesimulationresultsclearlyshowalinearrelationshipbetweenthebond-stretching/bendingpotentialenergyandthereducedtemperature.Thebond-torsionalandnon-bondedpotentialenergiesshowdistincttransitionswithtemperature.Thebond-torsionalenergyincreasestothemaximumandthendecreaseswiththeincreaseoftemperature,whichisoppositetothechangeinnon-bondedpotentialenergy.Thetransitiontemperatureofnon-bondedpotentialenergyisindependentoftheproteincategory,whilethatofbond-torsionalenergyiscloselyrelatedtotheproteinsecondarystructure,i.e.,α-helixorβ-sheet.Thequantitativelybonded-andsemiquantitativelynon-bondedpotentialenergyof24α+βand23α/βproteinsamplesaresuccessfullypredictedaccordingtothestatisticalresultsobtainedfromMDsimulations.

  • 标签: 球状蛋白质 潜在能量 特性模型 分子动力学模拟 温度范围 残余