On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions 英文参考文献.docVIP

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On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions 英文参考文献.doc

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On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions 英文参考文献

OntheZwitterionicNatureofGas-PhasePeptidesand ProteinIons RobertoMarchese1,RitaGrandori2*,PaoloCarloni1,3,4,SimoneRaugei1,5 * 1Statistical and Biological Physics Sector, International School for Advanced Studies (SISSA-ISAS) and DEMOCRITOS, Trieste, Italy, 2Department of Bioscience and Biotechnology,Milano-Bicocca,Milano,Italy,3ItalianInstituteofTechnology(IIT),Trieste,Italy,4ComputationalBiophysicssector,GermanResearchSchoolforSimulation Science,FZ-JuelichandRWTH,Juelich,Germany,5CenterforMolecularElectrocatalysis,PacificNorthwestNationalLaboratory,Richland,Washington,UnitedStatesof America Abstract Determiningthetotalnumberofchargedresiduescorrespondingtoagivenvalueofnetchargeforpeptidesandproteins ingasphaseiscrucialfortheinterpretationofmass-spectrometrydata,yetitisfarfrombeingunderstood.Hereweshow thatanovelcomputationalprotocolbasedonforcefieldandmassivedensityfunctionalcalculationsisabletoreproduce theexperimentalfacetsofwellinvestigatedsystems,suchasangiotensinII,bradykinin,andtryptophan-cage.Theprotocol takesintoaccountallofthepossibleprotomerscompatiblewithagivenchargestate.Ourcalculationspredictthatthelow charge states are zwitterions, because the stabilization due to intramolecular hydrogen bonding and salt-bridges can compensateforthethermodynamicpenaltyderivingfromdeprotonationofacidresidues.Incontrast,highchargestates mayormaynotbezwitterionsbecauseinternalsolvationmightnotcompensatefortheenergycostofchargeseparation. Citation:MarcheseR,GrandoriR,CarloniP,RaugeiS(2010)OntheZwitterionicNatureofGas-PhasePeptidesandProteinIons.PLoSComputBiol6(5):e1000775. doi:10.1371/journal.pcbi.1000775 Editor:JamesM.Briggs,UniversityofHouston,UnitedStatesofAmerica ReceivedNovember19,2009;AcceptedMarch31,2010;PublishedMay6,2010 Copyright: ? 2010 Marchese et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricteduse,distribution,andreproductioninanymedium,providedtheoriginalauthorandsourcear