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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 |
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| 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 | |||||
