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Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster
https://repo.qst.go.jp/records/77822
https://repo.qst.go.jp/records/77822b0c22bc1-c003-49b4-a78c-1af566fcbf99
Item type | 会議発表用資料 / Presentation(1) | |||||
---|---|---|---|---|---|---|
公開日 | 2019-11-11 | |||||
タイトル | ||||||
タイトル | Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_c94f | |||||
資源タイプ | conference object | |||||
アクセス権 | ||||||
アクセス権 | metadata only access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
著者 |
Takahashi, Hideaki
× Takahashi, Hideaki× Suzuoka, Daiki× Sakuraba, Shun× Morita, Akihiro× Sakuraba, Shun |
|||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | How enzymes accelerate the electron transfer? We studied the photosystem II (PSII), a key enzyme in the photosynthesis to generate molecular oxygen, to elucidate the role of enzymatic environments. The energetics of the enzymatic reactions was studied with QM/MM simulations of the manganese cluster (CaMn4O5) in the PSII. A B3LYP level calculation coupled with the free energy estimation using the energy representation method revealed that the Mn cluster reduces the vertical oxidation free energy by 64.8 kcal/mol. A decomposition analysis of the free energy revealed that the enzymatic complex (proteins, ligands, lipids and ions) lowers the oxidation free energy, whereas the solvent water makes a net positive free energy contribution to the overall oxidation free energy. | |||||
会議概要(会議名, 開催地, 会期, 主催者等) | ||||||
内容記述タイプ | Other | |||||
内容記述 | 3rd QST International Symposium | |||||
発表年月日 | ||||||
日付 | 2019-12-04 | |||||
日付タイプ | Issued |