Issue 29, 2017

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

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

Supplementary files

Article information

Article type
Paper
Submitted
08 May 2017
Accepted
07 Jul 2017
First published
10 Jul 2017

Phys. Chem. Chem. Phys., 2017,19, 18938-18947

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, 19, 18938 DOI: 10.1039/C7CP03030D

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