Please use this identifier to cite or link to this item:
Title: Tuning Heme Functionality: The Cases of Cytochrome c Oxidase and Myoglobin Oxidation
Authors: Daskalakis, Evangelos 
Farantos, Stavros C. 
Varotsis, Constantinos 
Keywords: Heme tuning;Propionates;Myoglobin;Cytochrome c oxidase;Autoxidation
Category: Earth and Related Environmental Sciences
Field: Natural Sciences
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
DOI: 10.1007/978-3-642-31125-3_24
Rights: © 2017 Springer International Publishing AG
Type: Book Chapter
Appears in Collections:Κεφάλαια βιβλίων/Book chapters

Show full item record

Page view(s)

Last Week
Last month
checked on Aug 19, 2019

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.