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https://hdl.handle.net/20.500.14279/10008| Title: | Tuning Heme Functionality: The Cases of Cytochrome c Oxidase and Myoglobin Oxidation | Authors: | Daskalakis, Vangelis Farantos, Stavros C. Varotsis, Constantinos |
metadata.dc.contributor.other: | Δασκαλάκης, Ευάγγελος Βαρώτσης, Κωνσταντίνος |
Major Field of Science: | Natural Sciences | Field Category: | Earth and Related Environmental Sciences | Keywords: | Heme tuning;Propionates;Myoglobin;Cytochrome c oxidase;Autoxidation | Issue Date: | 2012 | Source: | Computational Science and Its Applications – ICCSA 2012, 12th International Conference, Salvador de Bahia, Brazil, June 18-21, 2012, Proceedings, Part I, Pages 304-315 | 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. | URI: | https://hdl.handle.net/20.500.14279/10008 | ISBN: | Print 978-3-642-31124-6 Online 978-3-642-31125-3 |
DOI: | 10.1007/978-3-642-31125-3_24 | Rights: | © 2017 Springer International Publishing AG | Type: | Book Chapter | Affiliation : | Cyprus University of Technology Foundation for Research & Technology-Hellas (F.O.R.T.H.) |
| Appears in Collections: | Κεφάλαια βιβλίων/Book chapters |
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