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Issue 30, 2018
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Charge transfer through a fragment of the respiratory complex I and its regulation: an atomistic simulation approach

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Abstract

We simulate electron transfer within a fragment of the NADH:ubiquinone oxidoreductase (respiratory complex I) of the hyperthermophilic bacterium Aquifex aeolicus. We apply molecular dynamics simulations, thermodynamic integration, and a thermodynamic network least squares analysis to compute two key parameters of Marcus' theory of charge transfer, the thermodynamic driving force and the reorganization energy. Intramolecular contributions to the Gibbs free energy differences of electron and hydrogen transfer processes, ΔG, are accessed by calibrating against experimental redox titration data. This approach permits the computation of the interactions between the species NAD+, FMNH2, N1a, and N3, and the construction of a free energy surface for the flow of electrons within the fragment. We find NAD+ to be a strong candidate for the regulation of charge transfer.

Graphical abstract: Charge transfer through a fragment of the respiratory complex I and its regulation: an atomistic simulation approach

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Publication details

The article was received on 16 Apr 2018, accepted on 12 Jul 2018 and first published on 12 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP02420K
Citation: Phys. Chem. Chem. Phys., 2018,20, 20023-20032
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    Charge transfer through a fragment of the respiratory complex I and its regulation: an atomistic simulation approach

    S. Na, S. Jurkovic, T. Friedrich and T. Koslowski, Phys. Chem. Chem. Phys., 2018, 20, 20023
    DOI: 10.1039/C8CP02420K

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