Theoretical Study on the Effects of Environment around the Active Site on Ionization Potential in [2Fe-2S] Ferredoxin

Iron–Sulfur clusters are often found in active sites of electron–transfer proteins. Their redox potentials are well controlled; however, its mechanism has not been understood well. In this study, therefore, we elucidate the effects of the protein-field, especially hydrogen bonds around the active si...

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Bibliographic Details
Published in:Journal of Computer Chemistry, Japan Japan, 2019, Vol.18(5), pp.239-240
Main Authors: ERA, Iori, KITAGAWA, Yasutaka, TADA, Hayato, FUJII, Takuya, IKENAGA, Kazuki, NAKANO, Masayoshi
Format: Article
Language:eng ; jpn
Subjects:
2Fe-2S Ferredoxin
DFT calculation
Hydrogen bond
Ionization potential
Redox potential
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Summary:Iron–Sulfur clusters are often found in active sites of electron–transfer proteins. Their redox potentials are well controlled; however, its mechanism has not been understood well. In this study, therefore, we elucidate the effects of the protein-field, especially hydrogen bonds around the active site on the redox potential by using density functional theory (DFT) calculations. The results indicate that the ionization potentials are in proportion to the number of hydrogen bonds around the active site.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2019-0044