[Published online Journal of Computer Chemistry, Japan Vol.18, 239-240, by J-STAGE]
<Title:> [2Fe-2S]フェレドキシン活性中心周囲の環境がイオン化ポテンシャルに与える影響に関する理論研究
<Author(s):> 江良 伊織, 北河 康隆, 多田 隼人, 藤井 琢也, 池永 和輝, 中野 雅由
<Corresponding author E-Mill:> kitagawa(at)cheng.es.osaka-u.ac.jp
<Abstract:> 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.
<Keywords:> 2Fe-2S Ferredoxin, Redox potential, Ionization potential, Hydrogen bond, DFT calculation
<URL:> https://www.jstage.jst.go.jp/article/jccj/18/5/18_2019-0044/_article/-char/ja/
