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Ab-initio and density functional study of l- and d-forms of alanine and serine in gas phase and bulk aqueous medium

Ab-initio and density functional study of l- and d-forms of alanine and serine in gas phase and bulk aqueous medium

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时间：2019-08-16

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1、SpectrochimicaActaPartA66(2007)909918Ab-initioanddensityfunctionalstudyofl-andd-formsofalanineandserineingasphaseandbulkaqueousmediumD.M.Upadhyaya,∗,AmareshwarKumarRaia,D.K.Raia,A.N.Singha,∗,AnupKumarbaLaserandSpectroscopyLaboratory,DepartmentofPhysics,B.H.U.,Varanasi221005,UttarPra

2、desh,IndiabDepartmentofPhysics,G.NoidaInstituteofTechnology,UttarPradesh,IndiaReceived6February2006;receivedinrevisedform7April2006;accepted28April2006AbstractThemoleculargeometryoflandd-formsofalanineandserineingasphasehavebeenstudiedbyusingab-initioquantumchemicalcalculationsatthe

3、restrictedHartreeFock(RHF)levelbyemploying6-31Gand6-311++G**basissets.Subsequently,forconsideringtheelectroncorrelations,DensityfunctionalCalculationsattheBecke3LYP(B3LYP)andMollerPlessetsecondorder(MP2)levelofcalculationshavebeencarriedoutwiththesamebasissetsfortheseoptimizedgeomet

4、ries.Effectofsolvationinwaterontheoptimizedgeometrieswasstudiedusingthepolarizedcontinuummodeloftheself-consistentreactionfield(SCRF)theory.Thedipolemoment,energy,polarizabilitiesandvibrationalfrequencieshavebeencalculatedinallcases.Frequencyanalysiswascarriedouttoensurethatoptimized

5、geometrycorrespondstoatotalenergyminimum.©2006ElsevierB.V.Allrightsreserved.Keywords:Ab-initio;l-andd-formsofalanineandserine;Densityfunctionaltheory;MollerPlessetsecondorder1.Introduction[4,6]methodstoshowthatalanineexistsinthegasphaseonlyinthenon-ionizedform.Aminoacidsconstituteth

6、eessentialbuildingblocksofmanySerineisanaliphaticaminoacid,anditsstructureandmolec-macromoleculesofbiologicalinterest.Themammalianproteinsulardynamicshasbeenthesubjectofwideinterestformanyaregenerallymadeupof20aminoacidsandaminoacidshaveyears.RamanandIRspectraandalsotheirassignments

7、havebeenthesubjectofavarietyofstudiesbecauseoftheirimpor-beenreported[1620].Shoemakeretal.[21]Benedettietal.tanceintheunderstandingofproteinbehavioranddynamics[22],andKistenmacheretal.[23]havestudiedthestructureofofpeptides[115].Allaminoacidsactuallyusedinproteinsl-anddeuteratedl-se

8、rinebyX-raydiffract

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