13C NMR Reveals No Evidence of n？π Interactions in Proteins 英文参考文献.docVIP

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13C NMR Reveals No Evidence of n？π Interactions in Proteins 英文参考文献.doc

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13C NMR Reveals No Evidence of n？π Interactions in Proteins 英文参考文献

13CNMRRevealsNoEvidenceofn2p*Interactionsin Proteins BradleyWorley,GeorgiaRichard,GerardS.Harbison,RobertPowers* DepartmentofChemistry,UniversityofNebraska-Lincoln,Lincoln,Nebraska,UnitedStatesofAmerica Abstract Ann{p? interactionbetween neighboringcarbonyl groupshas beenpostulatedtostabilize proteinstructures. Suchan interactionwouldaffectthe 13Cchemicalshieldingofthecarbonylgroups,whoseparamagneticcomponentisdominated by n{p? and p{p? excitations. Model compound calculations indicate that both the interaction energetics and the chemical shielding of the carbonyl group are instead dominated by a classical dipole-dipole interaction. A set of high- resolutionproteinstructureswithassociatedcarbonyl 13Cchemicalshiftassignmentsverifiesthiscorrelationandprovides noevidenceforaninter-carbonyln{p? interaction. Citation:WorleyB,RichardG,HarbisonGS,PowersR(2012) 13CNMRRevealsNoEvidenceofn2p*InteractionsinProteins.PLoSONE7(8):e42075.doi:10.1371/ journal.pone.0042075 Editor:DanielMonleon,InstitutodeInvestigacio′nSanitariaINCLIVA,Spain ReceivedFebruary4,2012;AcceptedJuly2,2012;PublishedAugust2,2012 Copyright: ? 2012 Worley et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricteduse,distribution,andreproductioninanymedium,providedtheoriginalauthorandsourcearecredited. Funding:ThisworkwassupportedinpartfromtheNationalInstituteofAllergyandInfectiousDiseases(grantnumberR21AI081154)toRP.Theresearchwas performedinfacilitiesrenovatedwithsupportfromtheNationalInstitutesofHealth(grantnumberRR015468-01).Thefundershadnoroleinstudydesign,data collectionandanalysis,decisiontopublish,orpreparationofthemanuscript. CompetingInterests:Theauthorshavedeclaredthatnocompetinginterestsexist. *E-mail:rpowers3@ Introduction However, conventional Kohn-Sham density functional theory doesnotproperlymodelvirtualorbitals[12]suchasthep?orbital proposedbyBartlettet.al.tohavearoleinproteinstabilization. Moreover,