Journal
BIOCHEMICAL SOCIETY TRANSACTIONS
Volume 40, Issue -, Pages 1198-U58Publisher
PORTLAND PRESS LTD
DOI: 10.1042/BST20120139
Keywords
c-type cytochrome; decahaem cytochrome; electron transport; free energy; MtrF; Shewanella oneidensis
Categories
Funding
- Engineering and Physical Sciences Research Council [EP/F067496]
- IMPACT
- University College London (UCL)
- Pacific Northwest National Laboratory (PNNL) through the U.S. Department of Energy's Subsurface Biogeochemistry Research Science Focus Area (SBR-SFA) programme of the Office of Biological and Environmental Research
- Office of Biological and Environmental Research
- Royal Society
- European Union Framework Programme 7 by NOBLESSE [REGPOT-2011-1]
- EPSRC [EP/F067496/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
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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 lambda 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 lambda 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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