Please use this identifier to cite or link to this item:
https://hdl.handle.net/20.500.14279/10008
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Daskalakis, Vangelis | - |
dc.contributor.author | Farantos, Stavros C. | - |
dc.contributor.author | Varotsis, Constantinos | - |
dc.contributor.other | Δασκαλάκης, Ευάγγελος | - |
dc.contributor.other | Βαρώτσης, Κωνσταντίνος | - |
dc.date.accessioned | 2017-03-01T15:59:33Z | - |
dc.date.available | 2017-03-01T15:59:33Z | - |
dc.date.issued | 2012 | - |
dc.identifier.citation | Computational Science and Its Applications – ICCSA 2012, 12th International Conference, Salvador de Bahia, Brazil, June 18-21, 2012, Proceedings, Part I, Pages 304-315 | en_US |
dc.identifier.isbn | Print 978-3-642-31124-6 | - |
dc.identifier.isbn | Online 978-3-642-31125-3 | - |
dc.identifier.uri | https://hdl.handle.net/20.500.14279/10008 | - |
dc.description.abstract | The (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.format | en_US | |
dc.language.iso | en | en_US |
dc.rights | © 2017 Springer International Publishing AG | en_US |
dc.subject | Heme tuning | en_US |
dc.subject | Propionates | en_US |
dc.subject | Myoglobin | en_US |
dc.subject | Cytochrome c oxidase | en_US |
dc.subject | Autoxidation | en_US |
dc.title | Tuning Heme Functionality: The Cases of Cytochrome c Oxidase and Myoglobin Oxidation | en_US |
dc.type | Book Chapter | en_US |
dc.collaboration | Cyprus University of Technology | en_US |
dc.collaboration | Foundation for Research & Technology-Hellas (F.O.R.T.H.) | en_US |
dc.subject.category | Earth and Related Environmental Sciences | en_US |
dc.country | Cyprus | en_US |
dc.country | Greece | en_US |
dc.subject.field | Natural Sciences | en_US |
dc.identifier.doi | 10.1007/978-3-642-31125-3_24 | en_US |
cut.common.academicyear | empty | en_US |
item.openairetype | bookPart | - |
item.cerifentitytype | Publications | - |
item.languageiso639-1 | en | - |
item.fulltext | No Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_3248 | - |
item.grantfulltext | none | - |
crisitem.author.dept | Department of Chemical Engineering | - |
crisitem.author.dept | Department of Chemical Engineering | - |
crisitem.author.faculty | Faculty of Geotechnical Sciences and Environmental Management | - |
crisitem.author.faculty | Faculty of Geotechnical Sciences and Environmental Management | - |
crisitem.author.orcid | 0000-0001-8870-0850 | - |
crisitem.author.orcid | 0000-0003-2771-8891 | - |
crisitem.author.parentorg | Faculty of Geotechnical Sciences and Environmental Management | - |
crisitem.author.parentorg | Faculty of Geotechnical Sciences and Environmental Management | - |
Appears in Collections: | Κεφάλαια βιβλίων/Book chapters |
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