Blumberger

Breuer

Brown

Clarke

David J. Richardson

El-Naggar

Gorby

Hartshorne

James K. Fredrickson

Jensen

Jochen Blumberger

John M. Zachara

Julea N. Butt

Kevin M. Rosso

Liang Shi

Marcus J. Edwards

Marian Breuer

Moser

Myers

Piotr Zarzycki

Polizzi

Straub

Thomas A. Clarke

Tipmanee

Xiong

English

Breuer, Marian

Zarzycki, Piotr

Shi, Liang

Clarke, Thomas A.

Edwards, Marcus J.

Butt, Julea N.

Richardson, David J.

Fredrickson, James K.

Zachara, John M.

Blumberger, Jochen

Rosso, Kevin M.

University of East Anglia digital repository

Molecular structure and free energy landscape for electron transport in the decahaem cytochrome MtrF

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.</jats:p

Crossref

Biochemical Society Transactions

Molecular structure and free energy landscape for electron transport in the decahaem cytochrome MtrF

Abstract

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University of East Anglia digital repository

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