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  1. B100 理学部/理学研究科
  2. B100a 雑誌掲載論文
  3. 学術雑誌

Electron Transfer Pathways of Cyclobutane Pyrimidine Dimer Photolyase Revisited

http://hdl.handle.net/2237/00028610
457b5203-a000-4f87-b126-de2f4995d199
名前 / ファイル ライセンス アクション
Manuscript_2018_6_10_v2.pdf Manuscript_2018_6_10_v2 (17.9 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-10-10
タイトル
タイトル Electron Transfer Pathways of Cyclobutane Pyrimidine Dimer Photolyase Revisited
著者 Sato, Ryuma

× Sato, Ryuma

WEKO 86777

Sato, Ryuma

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Kitoh-Nishioka, Hirotaka

× Kitoh-Nishioka, Hirotaka

WEKO 86778

Kitoh-Nishioka, Hirotaka

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Ando, Koji

× Ando, Koji

WEKO 86779

Ando, Koji

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Yamato, Takahisa

× Yamato, Takahisa

WEKO 86780

Yamato, Takahisa

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権利
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-tYX55jjeUe7YJRiwmcAV].”
抄録
内容記述タイプ Abstract
内容記述 The photoinduced electron transfer (ET) reaction of cyclobutane pyrimidine dimer (CPD) photolyase plays an essential role in its DNA repair reaction, and the molecular mechanism of the ET reaction has attracted a large number of experimental and theoretical studies. We investigated the quantum mechanical nature of their ET reactions, characterized by multiple ET pathways of the CPD photolyase derived from Anacystis nidulans. Using the generalized Mulliken–Hush (GMH) method and the bridge green function (GF) methods, we estimated the electronic coupling matrix element, TDA, to be 36 ± 30 cm^–1 from the donor (FADH^–) to the acceptor (CPD). The estimated ET time was 386 ps, in good agreement with the experimental value (250 ps) in the literature. Furthermore, we performed the molecular dynamics (MD) simulations and ab initio molecular orbital (MO) calculations, and explored the electron tunneling pathway. We examined 20 different structures during the MD trajectory and quantitatively evaluated the electron tunneling currents for each of them. As a result, we demonstrated that the ET route via Asn349 was the dominant pathway among the five major routes via (Adenine/Asn349), (Adenine/Glu283), (Adenine/Glu283/Asn349/Met353), (Met353/Asn349), and (Asn349), indicating that Asn349 is an essential amino acid residue in the ET reaction.
内容記述
内容記述タイプ Other
内容記述 ファイル公開:2019-07-12
出版者
出版者 ACS Publications
言語
言語 eng
資源タイプ
資源 http://purl.org/coar/resource_type/c_6501
タイプ journal article
DOI
関連識別子
識別子タイプ DOI
関連識別子 https://doi.org/10.1021/acs.jpcb.8b04333
ISSN(print)
収録物識別子タイプ ISSN
収録物識別子 1520-6106
ISSN(Online)
収録物識別子タイプ ISSN
収録物識別子 1520-5207
書誌情報 The Journal of Physical Chemistry B

巻 122, 号 27, p. 6912-6921, 発行日 2018-07-12
著者版フラグ
値 author
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