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Title: Tuning Heme Functionality: The Cases of Cytochrome c Oxidase and Myoglobin Oxidation
Authors: Daskalakis, Evangelos 
Farantos, Stavros C. 
Varotsis, Constantinos 
Keywords: Heme tuning
Cytochrome c oxidase
Issue Date: 2012
Publisher: Springer, Berlin, Heidelberg
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.
ISBN: Print 978-3-642-31124-6
Online 978-3-642-31125-3
Rights: © 2017 Springer International Publishing AG
Appears in Collections:Κεφάλαια βιβλίων/Book chapters

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