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1、J.Phys.Chem.C2007,111,7765-77717765EffectsDuetoInteradsorbateInteractionsontheDipeptide/TiO2SurfaceBindingMechanismInvestigatedbyMolecularDynamicsSimulationsSusannaMonti,*,²VincenzoCarravetta,²WenhuaZhang,²,³,§andJinlongYang§IstitutoperiProcessiChimico-Fisici
2、(IPCF-CNR),AreadellaRicerca,ViaG.Moruzzi1,I-56124Pisa,Italy,LaboratoryofTheoreticalChemistry,RoyalInstituteofTechnology,SE-10691Stockholm,Sweden,andHefeiNationalLaboratoryforPhysicalSciencesattheMicroscale,USTC,Hefei,Anhui230026,People'sRepublicofChinaReceiVe
3、d:February8,2007;InFinalForm:March9,2007Classicalmoleculardynamicssimulations,supportedbyabinitioperiodiccalculations,werecarriedouttoinvestigatepeptideadsorptionmechanismsontoarutile(110)TiO2layerinthepresenceofwatermolecules.Differentbindingmodes,comprising
4、multiplecoordinationtothetitaniumatoms,ofseveralconformers,simultaneouslyadsorbeduponthesurface,wereanalyzedindetail.Inagreementwithexperimentalandtheoreticalfindings,peptidecarbonyloxygensandnitrogenswerefoundtobepossiblecoordinationatoms.Localeffectswereres
5、ponsibleofadsorptionanddesorptioneventsandintermolecularinteractionsinducedconformationalchangesandreorientationsofthemoleculeswithrespecttothesurfacethatproducedbothstronglyandweaklyadsorbedspecies.1.Introductionogytotheexaminationofmultiplecoexistentadsorpt
6、ionsofunchargedpeptides:Ala-Lys(AK)andAla-Glu(AE).OurInrecentyearsthestudyofpeptidesandproteinsadsorptionpresentmodelsystemsarenotintendedtorepresentacommonontometaloxidesurfaceshasreceivedincreasingattentionchemicalenvironmentforthetwodipeptides,inparticular
7、forbecauseofthesignificantroleplayedbythesebiomoleculesinwhatregardsthepHofthesolution.InfactanunchargedAKdeterminingbiocompatibilityofmetalimplantsusedinmodern1ispresentonlyinbasicsolutions,whileanunchargedAEmedicine,aswellasinthepreparationofnewbiosensors.O
8、nerequiresanacidicenvironment.AKandAEspecificaminoacidofthemainfunctionsofanimplantmaterialistosupplyasequences(Figure1)werechosenasthetargetofoursimulationssurfacetowhichbiomoleculescanb
