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.
简介:摘要为了应对全球气候和能源结构变化带来的挑战,能源互联网的理念在全球范围广泛普及,世界各国均将其作为能源体系发展的重点。德国作为最早实践能源互联网的国家之一,其能源互联网示范工程的成果及经验对我国进一步推进能源互联网建设有着重要的借鉴意义。本文分析了德国eTelligence能源互联网试点项目多采取的主要措施,取得的社会、经济效益,并通过总结该项目的运行经验,探讨了eTelligence项目对于我国能源互联网建设的几点启示。