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Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment
Abstract
Computer simulations of biological electron transfer reactions are reviewed with a focus on the calculation of reaction free energy (driving force) and reorganization free energy. Then a mixed quantum mechanical/molecular mechanical (QM/MM) approach is described which is designed for computation of these quantities for pure electron transfer reactions with large donor-acceptor separation distances. The method is applied to intra-protein electron transfer in Ru(bpy)(2)(im)His33 cytochrome c and the results compared to experimental data. Several modeling aspects which are important for successful calculation of free energies with QM/MM are discussed in detail.
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Citations
Cited by
Biochemistry and Theory of Proton-Coupled Electron Transfer
Migliore, A., Polizzi, N. F., Therien, M. J., & Beratan, D. N. (2014) · Chemical Reviews · doi:10.1021/cr4006654 · Cited by 520
Computational electrochemistry: prediction of liquid-phase reduction potentials
Marenich, A. V., Ho, J., Coote, M. L., Cramer, C. J., & Truhlar, D. G. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp01572j · Cited by 508
Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions
Blumberger, J. (2015) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00298 · Cited by 450
Self-citationThe radical mechanism of biological methane synthesis by methyl-coenzyme M reductase
Wongnate, T., Sliwa, D., Ginovska, B., Smith, D., Wolf, M. W., Lehnert, N., Raugei, S., & Ragsdale, S. W. (2016) · Science · doi:10.1126/science.aaf0616 · Cited by 170
Metadata
- Authors
- Blumberger, J.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2008
- Volume
- 10
- Issue
- 37
- Pages
- 5651
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2001883528
- Cited by
- 164
- References
- 0
- FWCI
- 5.08
- Type
- journal article
- Language
- en
- Open access
- closed
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