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Thermodynamic integration network study of electron transfer: from proteins to aggregates

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Abstract

We describe electron transfer through the NrfHA nitrite reductase heterodimer using a thermodynamic integration scheme based upon molecular dynamics simulations. From the simulation data, we estimate two of the characteristic energies of electron transfer, the thermodynamic driving forces, ΔG, and the reorganization energies, λ. Using a thermodynamic network analysis, the statistical accuracy of the ΔG values can be enhanced significantly. Although the reaction free energies and activation barriers are hardly affected by protein aggregation, the complete reaction mechanism only emerges from the simulations of the dimer rather than focussing on the individual protein chains: it involves an equienergetic transprotein element of electron storage and conductivity.

Graphical abstract: Thermodynamic integration network study of electron transfer: from proteins to aggregates

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Publication details

The article was received on 08 May 2017, accepted on 07 Jul 2017 and first published on 10 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP03030D
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Thermodynamic integration network study of electron transfer: from proteins to aggregates

    S. Na, A. Bauß, M. Langenmaier and T. Koslowski, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP03030D

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