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dc.creatorOstojić, Bojana
dc.creatorSchwerdtfeger, P.
dc.creatorĐorđević, Dragana
dc.date.accessioned2019-01-30T17:57:17Z
dc.date.available2019-01-30T17:57:17Z
dc.date.issued2018
dc.identifier.issn0162-0134
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2286
dc.description.abstractThe binding of hydrogen sulfide to a model heme compound is investigated by coupled-cluster singles-doubles augmented by a perturbative triple excitations, CCSD(T), and density functional theory, DFT. The minimum energy path for the H2S addition to an isolated heme center of the heme protein is evaluated by adopting as a model the heme compound FeP(Im) (P = porphyrin; Im = imidazole). The FeP(Im)-H2S aduct is bound by 13.7 kcal/mol at the CCSD(T) level of theory. Relaxed potential energy curves for the lowest lying spin states of the H2S to FeP(Im) binding using DFT reveal that the binding process is associated with a "double spin-cross-over" reaction with the existence of long-distance van der Waals minima only 5-7 kcal/mol above the FeP(Im)-H2S ground state. The fact that the energy of the singlet ground state of FeP(Im)-H2S is so close in energy to the dissociation products FeP(Im) + H2S points towards the reversibility of the H2S adsorption/desorption process in biochemical reactions.en
dc.publisherElsevier Science Inc, New York
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Inorganic Biochemistry
dc.subjectHemeen
dc.subjectImidazoleen
dc.subjectH2S bindingen
dc.subjectElectronic statesen
dc.subjectDensity functional theoryen
dc.subjectCoupled cluster theoryen
dc.titleModeling the hydrogen sulfide binding to hemeen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСцхwердтфегер, П.; Ђорђевић, Драгана; Остојић, Бојана;
dc.citation.volume184
dc.citation.spage108
dc.citation.epage114
dc.citation.other184: 108-114
dc.citation.rankM21
dc.identifier.pmid29705379
dc.identifier.doi10.1016/j.jinorgbio.2018.04.012
dc.identifier.rcubConv_3947
dc.identifier.scopus2-s2.0-85046168618
dc.identifier.wos000434493300013
dc.type.versionpublishedVersion


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