Application of Marcus theory for modeling proton transfer in cytochrome c oxidase

The process of proton transport in cytochrome c oxidase is studied in the framework of stochastic modeling. The activation energies are calculated using Marcus theory. This model allows to define the key amino acid residues and water molecules which form the main H+ transduction pathway. According t...

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Bibliographic Details
Published in:Journal of physics. Conference series 2017-11, Vol.917 (4), p.42002
Main Authors: Garbuz, A A, Boronovskiy, S E, Nartsissov, Ya R
Format: Article
Language:English
Subjects:
Amino acids
Cytochrome
Cytochromes
Modelling
Oxidase
Physics
Protons
Stochastic models
Water chemistry
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Summary:The process of proton transport in cytochrome c oxidase is studied in the framework of stochastic modeling. The activation energies are calculated using Marcus theory. This model allows to define the key amino acid residues and water molecules which form the main H+ transduction pathway. According to the simulation results, Asn-207 and Asn-121 are not involved in direct proton translocation. The estimated rate of the proton transfer through the D-channel of cytochrome c oxidase is (1.43±0.18)·104 s-1.
ISSN:1742-6588
1742-6596
1742-6596
DOI:10.1088/1742-6596/917/4/042002