期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 10, 期 37, 页码 5651-5667出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b807444e
关键词
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资金
- First Grant and The Royal Society
- Center of Computational Chemistry
- HPC Facility Darwin at the University of Cambridge
- EPSRC [EP/F004699/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F004699/1] Funding Source: researchfish
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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