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Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins
[Image: see text] Redox potentials have been calculated for 12 different iron–sulfur sites of 6 different types with 1–4 iron ions. Structures were optimized with combined quantum mechanical and molecular mechanical (QM/MM) methods, and the redox potentials were calculated using the QM/MM energies,...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9044450/ https://www.ncbi.nlm.nih.gov/pubmed/35403427 http://dx.doi.org/10.1021/acs.inorgchem.1c03422 |