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Role of the photosystem II as an environment on the oxidation free energy of the Mn cluster from S1 to S2
https://repo.qst.go.jp/records/76557
https://repo.qst.go.jp/records/765578b03f73c-68ec-4919-b539-802b0e9ebabc
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2019-04-16 | |||||
| タイトル | ||||||
| タイトル | Role of the photosystem II as an environment on the oxidation free energy of the Mn cluster from S1 to S2 | |||||
| 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_6501 | |||||
| 資源タイプ | journal article | |||||
| 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 | The Manganese cluster (CaMn4O5) in a photosystem II (PSII) is the reaction center of the light-driven oxidation reaction which generates the molecular oxygen. In the present paper we address the issue of the effect of the environment on the free energy associated with the oxidation of the Mn cluster in S1 state by conducting the large-scale QM/MM-ER simulations which involves the whole of the PSII monomer. It was found by the simulations at the level of B3LYP functional that the environment surrounding the Mn cluster reduces the vertical oxidation free energy ∆µvrt by 64.8 kcal/mol. A decomposition analysis of the free energy ∆µvrt revealed that the system composed of peptide chains, ligands, lipids, and potassium ions contributes to lower ∆µvrt by −98.0 kcal/mol, while the solvent water makes an opposite contribution of 38.9 kcal/mol. Reduction of the vertical oxidation free energy directly leads to the lowering of the activation free energy ∆Gac for the electron transfer reaction from the Mn cluster in S1 state to the neighboring Tyr+z. Consequently, the electron transfer rate was found to be enhanced by a factor of 10^12 by virtue of the influence of the environment. | |||||
| 書誌情報 |
The Journal of Physical Chemistry B 巻 123, 号 33, p. 7081-7091, 発行日 2019-07 |
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| 出版者 | ||||||
| 出版者 | American Chemical Society | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 1520-6106 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1021/acs.jpcb.9b03831 | |||||
| 関連サイト | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1021/acs.jpcb.9b03831 | |||||
