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Issue 37, 2008
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Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment

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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.

Graphical abstract: Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment

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Publication details

The article was received on 01 May 2008, accepted on 01 Jul 2008 and first published on 11 Aug 2008


Article type: Perspective
DOI: 10.1039/B807444E
Citation: Phys. Chem. Chem. Phys., 2008,10, 5651-5667
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    Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment

    J. Blumberger, Phys. Chem. Chem. Phys., 2008, 10, 5651
    DOI: 10.1039/B807444E

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