1. Ktisis Cyprus University of Technology
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  3. Κεφάλαια βιβλίων/Book chapters
Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.14279/10008
DC FieldValueLanguage
dc.contributor.authorDaskalakis, Vangelis-
dc.contributor.authorFarantos, Stavros C.-
dc.contributor.authorVarotsis, Constantinos-
dc.contributor.otherΔασκαλάκης, Ευάγγελος-
dc.contributor.otherΒαρώτσης, Κωνσταντίνος-
dc.date.accessioned2017-03-01T15:59:33Z-
dc.date.available2017-03-01T15:59:33Z-
dc.date.issued2012-
dc.identifier.citationComputational Science and Its Applications – ICCSA 2012, 12th International Conference, Salvador de Bahia, Brazil, June 18-21, 2012, Proceedings, Part I, Pages 304-315en_US
dc.identifier.isbnPrint 978-3-642-31124-6-
dc.identifier.isbnOnline 978-3-642-31125-3-
dc.identifier.urihttps://hdl.handle.net/20.500.14279/10008-
dc.description.abstractThe (Fe-O) moiety of Cytochrome c oxidase ferryl intermediate of the dioxygen activation reaction and the oxy-myoglobin (Mb-O2) structure have been probed by QM/MM (hybrid quantum mechanical/ molecular mechanical) calculations using Density Functional Theory (DFT)/MM to elucidate the effect of the heme propionates and the protein matrix on the chemistry of heme Fe-O moieties. On this line, we have probed the role of His97 in various protonation states of the heme propionate-6 in Mb and compared the results to that of the Cytochrome c oxidase chemistry.en_US
dc.formatpdfen_US
dc.language.isoenen_US
dc.rights© 2017 Springer International Publishing AGen_US
dc.subjectHeme tuningen_US
dc.subjectPropionatesen_US
dc.subjectMyoglobinen_US
dc.subjectCytochrome c oxidaseen_US
dc.subjectAutoxidationen_US
dc.titleTuning Heme Functionality: The Cases of Cytochrome c Oxidase and Myoglobin Oxidationen_US
dc.typeBook Chapteren_US
dc.collaborationCyprus University of Technologyen_US
dc.collaborationFoundation for Research & Technology-Hellas (F.O.R.T.H.)en_US
dc.subject.categoryEarth and Related Environmental Sciencesen_US
dc.countryCyprusen_US
dc.countryGreeceen_US
dc.subject.fieldNatural Sciencesen_US
dc.identifier.doi10.1007/978-3-642-31125-3_24en_US
cut.common.academicyearemptyen_US
item.openairetypebookPart-
item.cerifentitytypePublications-
item.fulltextNo Fulltext-
item.grantfulltextnone-
item.openairecristypehttp://purl.org/coar/resource_type/c_3248-
item.languageiso639-1en-
crisitem.author.deptDepartment of Chemical Engineering-
crisitem.author.deptDepartment of Chemical Engineering-
crisitem.author.facultyFaculty of Geotechnical Sciences and Environmental Management-
crisitem.author.facultyFaculty of Geotechnical Sciences and Environmental Management-
crisitem.author.orcid0000-0001-8870-0850-
crisitem.author.orcid0000-0003-2771-8891-
crisitem.author.parentorgFaculty of Geotechnical Sciences and Environmental Management-
crisitem.author.parentorgFaculty of Geotechnical Sciences and Environmental Management-
Appears in Collections:Κεφάλαια βιβλίων/Book chapters
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