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  1. I300 トランスフォーマティブ生命分子研究所
  2. I300a 雑誌掲載論文
  3. 学術雑誌

Spectral Tuning Mechanism of Photosynthetic Light-Harvesting Complex II Revealed by Ab Initio Dimer Exciton Model

http://hdl.handle.net/2237/0002002172
http://hdl.handle.net/2237/0002002172
ab3d96b3-f99d-4f7d-9bec-9a82e846c489
名前 / ファイル ライセンス アクション
MS_R2_F2.pdf MS_R2_F2.pdf (1 MB)
Item type itemtype_ver1(1)
公開日 2022-03-09
タイトル
タイトル Spectral Tuning Mechanism of Photosynthetic Light-Harvesting Complex II Revealed by Ab Initio Dimer Exciton Model
言語 en
著者 Fujimoto, Kazuhiro J.

× Fujimoto, Kazuhiro J.

en Fujimoto, Kazuhiro J.

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Minoda, Takumi

× Minoda, Takumi

en Minoda, Takumi

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Yanai, Takeshi

× Yanai, Takeshi

en Yanai, Takeshi

Search repository
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-SJ5EMFYR6XCS6DQUXSRF].”
内容記述
内容記述 Excited states of two kinds of bacteriochlorophyll (BChl) aggregates, B850 and B800, in photosynthetic light-harvesting complex II (LH2) are theoretically investigated by developing and using an extended exciton model considering efficiently evaluated excitonic coupling. Our exciton model based on dimer fragmentation is shown to reproduce the experimental absorption spectrum of LH2 with good accuracy, entailing their different redshifts originating from aggregations of B850 and B800. The systematic analysis has been performed on the spectra by quantitatively decomposing their spectral shift energies into the contributions of various effects: structural distortion, electrostatic, excitonic coupling, and charge-transfer (CT) effects. Our results show that the spectral redshift of B800 is mainly attributed to its electrostatic interaction with the protein environment, while that of B850 arises from the marked effect of the excitonic coupling between BChl units. The interchromophore CT excitation also plays a key role in the spectral redshift of B850. This CT effect can be effectively described using our dimer model. This suited characterization reveals that the pronounced CT effect originates from the characteristics of B850 that has closely spaced BChls as dimers. We highlight the importance of the refinement of the crystal structure with the use of quantum chemical methods for prediction of the spectrum.
言語 en
内容記述タイプ Abstract
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
関連情報
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.1c04457
収録物識別子
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 125, 号 37, p. 10459-10470, 発行日 2021-09-23
ファイル公開日
日付 2022-09-23
日付タイプ Available
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