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Updated: May 16, 2026

Analyzing Supercomplexes of the Mitochondrial Electron Transport Chain with Native Electrophoresis, In-gel Assays, and Electroelution
Published on: June 1, 2017
Molecular structure and free energy landscape for electron transport in the decahaem cytochrome MtrF
Marian Breuer1, Piotr Zarzycki, Liang Shi
1Condensed Matter and Materials Physics, Department of Physics and Astronomy, Faculty of Mathematical and Physical Sciences, University College London, Gower Street, London WC1E 6BT, UK.
Abstract:
The free energy profile for electron flow through the bacterial decahaem cytochrome MtrF has been computed using thermodynamic integration and classical molecular dynamics. The extensive calculations on two versions of the structure help to validate the method and results, because differences in the profiles can be related to differences in the charged amino acids local to specific haem groups. First estimates of reorganization free energies λ yield a range consistent with expectations for partially solvent-exposed cofactors, and reveal an activation energy range surmountable for electron flow. Future work will aim at increasing the accuracy of λ with polarizable forcefield dynamics and quantum chemical energy gap calculations, as well as quantum chemical computation of electronic coupling matrix elements.
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