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dc.creatorMilovanović, Branislav
dc.creatorIlić, Jelica
dc.creatorStanković, Ivana
dc.creatorPopara, Milana
dc.creatorPetković, Milena
dc.creatorEtinski, Mihajlo
dc.date.accessioned2019-06-28T12:32:01Z
dc.date.available2019-06-28T12:32:01Z
dc.date.issued2019
dc.identifier.issn03010104
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2949
dc.description.abstractUnderstanding the basic chemistry between highly reactive free radicals and dopamine is an important step in characterizing the antioxidative activity of catecholamine neurotransmitters. In this work, we simulated the reactions between dopamine and hydroxyl, peroxyl and methoxy radicals in aqueous solution by employing first principle molecular dynamics based on density functional theory and the BLYP functional. The simulations provide mechanistic insight into the reaction mechanisms but underestimate reaction timescales. The failure of the BLYP functional to address the formal hydrogen atom transfer barriers between dopamine and free radicals is attributed to the self-interaction error.en
dc.publisherElsevier BVen
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172040/RS//
dc.rightsrestrictedAccess
dc.sourceChemical Physicsen
dc.subjectDensity functional theory
dc.subjectDFT
dc.subjectMolecular dynamics
dc.subjectWannier functions
dc.titleA simulation of free radicals induced oxidation of dopamine in aqueous solutionen
dc.typearticleen
dc.rights.licenseARRen
dcterms.abstractИлић, Јелица; Миловановић, Бранислав; Попара, Милана; Станковић, Ивана М.; Етински, Михајло; Петковић, Милена;
dc.rights.holderElsevier BV
dc.citation.volume524
dc.citation.spage26
dc.citation.epage30
dc.citation.rankM22~
dc.description.otherThe peer-reviewed version: [http://cer.ihtm.bg.ac.rs/handle/123456789/2950]
dc.identifier.doi10.1016/j.chemphys.2019.05.001
dc.identifier.scopus2-s2.0-85065228611
dc.identifier.wos000469323100004
dc.type.versionpublishedVersion


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