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Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I
http://hdl.handle.net/2237/00032261
http://hdl.handle.net/2237/0003226121490ea4-5db1-4ca3-8a0f-adb82869d64a
名前 / ファイル | ライセンス | アクション |
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2020-05-27 | |||||
タイトル | ||||||
タイトル | Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I | |||||
言語 | en | |||||
著者 |
Kitoh-Nishioka, Hirotaka
× Kitoh-Nishioka, Hirotaka× Shigeta, Yasuteru× Itoh, Shigeru× Kimura, Akihiro |
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アクセス権 | ||||||
アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
権利 | ||||||
言語 | en | |||||
権利情報 | “This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-hHIFpygPuR48u33ghvmC].” | |||||
抄録 | ||||||
内容記述 | The excitonic couplings among 54 bacteriochlorophylls-g (BChl)-g, 4 BChl-g′, and 2 Chl-aF pigments were calculated in the type-I homodimeric reaction center (RC) of Heliobacterium modesticaldum (hRC) and compared with those in the photosystem I (PSI) type-I heterodimeric RC. The advanced combination of transition charge of electrostatic potential (TrESP) with the Poisson equation (Poisson–TrESP), applied for the first time to the excitonic coupling calculation, gave a reliable model in contrast to a model calculated by simple standard dipole–dipole interaction approximation that was qualitatively valid for hRC but not for PSI. The simplest method for the calculation of the long-range contribution to the excitonic coupling on RCs is shown to be the TrESP method, which considers a distance- and orientation-independent local-field/screening correction factor. The excitonic couplings of the special pairs, P800 in hRC and P700 in PSI, are also calculated by the fragment excitation difference scheme at the configuration-interaction singles (CIS) level, which considers the charge-transfer characteristics of the relevant excitonic states. The calculation realized that the reported parameter values for P800 and P700 were better than the Poisson–TrESP calculation. Virtual exchanges between Chl-a and BChl-g on hRC and PSI indicated that the difference between hRC and PSI arises from the different electronic structures of Chl-a and BChl-g pigments themselves and the different arrangements on hRC and PSI. The contributions of excitonic couplings to the functional properties and evolutionary modifications of hRC and PSI are also discussed. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
内容記述 | ||||||
内容記述 | ファイル公開:2021-01-16 | |||||
言語 | ja | |||||
内容記述タイプ | Other | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | ACS Publications | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
タイプ | journal article | |||||
出版タイプ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1021/acs.jpcb.9b11290 | |||||
ISSN(print) | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 1520-6106 | |||||
書誌情報 |
en : The Journal of Physical Chemistry B 巻 124, 号 2, p. 389-403, 発行日 2020-01-16 |
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著者版フラグ | ||||||
値 | author |