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1、6160J.Phys.Chem.B2006,110,6160-6169Peptide-TiO2SurfaceInteractioninSolutionbyAbInitioandMolecularDynamicsSimulationsVincenzoCarravetta*andSusannaMontiIstitutoperiProcessiChimico-Fisici,AreadellaRicerca,ViaG.Moruzzi1,I-56124Pisa,ItalyReceiVed:NoVember22,2005;InFinalForm:January2
2、5,2006Abinitioperiodiccalculationsandclassicalmoleculardynamics(MD)simulationswereperformedtoinvestigatetheadsorptionmodeofalanineandanumberofshortpeptides,inparticulartwopeptides,alanine-glutamicacidandalanine-lysine,takenasmodelsystemsfortheionicself-complementaryoligopeptide
3、EAK16-II,ontoTiO2(110)rutilesurface,andtheirconformationalcharacteristicsuponadsorption.Theatomisticdescriptionoftherutilesurfaceanditsinteractionswithwaterandpeptidemoleculeswerebasedonabinitiocalculations,theTIP3Pwatermodel,theAMBERforcefield,andavailableparameters.Bycomparis
4、onwithabinitiocalculations,itisshownthatMDsimulationsofreasonabledurationcandescribethemaincharacteristicsofthepeptide-TiO2surfaceinteractioninsolution,atleastonashorttimescale.Atom-atomradialdistributionfunctions,atom-surfacedistances,backboneandsidechaindihedralangledistribut
5、ions,andpeptide-surfaceinteractionenergieshavebeenanalyzed.OnceadsorbedontotheTiO2rutilesurfacebyabidentateinteractionofbothcarboxyloxygenswithtwoadiacentTiatoms,thesmallpeptidestudiedshowedaclearpropensitytoremainthereandundergorelativelylimitedhinge-bendingmotions.1.Introduct
6、ionInthepresentstudy,startingfromtheminimumenergyconformationsobtainedthroughMetropolisMonteCarlosimu-Averyinterestingandnewclassofbiomaterialsisrepresented1lationsbyChenetal.andkindlymadeavailabletous,atomisticbyionicself-complementaryoligopeptides,shortandextremelymoleculardy
7、namics(MD)simulationshavebeenemployedtoversatilepeptidemoleculeseasytodesignandsynthesize,accessinformationregardingmolecularstructureanddynamicscontaininghydrophobicandhydrophilicresiduesassembledinoftwodipeptides(Ala-GluandAla-Lys),representingthetworegularlyorganizedsequence
8、s.Biocompatibilityandbiodegrad-extremitiesofEAK16-II,w
