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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

Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing Mn4CaO5 cluster in photosystem II

http://hdl.handle.net/2237/25580
http://hdl.handle.net/2237/25580
90d3e313-94b5-4f60-a0ae-af6e41c85e26
名前 / ファイル ライセンス アクション
COO_QMMM_PNAS_repository.pdf COO_QMMM_PNAS_repository.pdf (713.5 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2017-02-15
タイトル
タイトル Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing Mn4CaO5 cluster in photosystem II
言語 en
著者 Nakamura, Shin

× Nakamura, Shin

WEKO 69334

en Nakamura, Shin

Search repository
Noguchi, Takumi

× Noguchi, Takumi

WEKO 69335

en Noguchi, Takumi

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
キーワード
主題Scheme Other
主題 photosynthesis
キーワード
主題Scheme Other
主題 water oxidation
キーワード
主題Scheme Other
主題 QM/MM
キーワード
主題Scheme Other
主題 FTIR
キーワード
主題Scheme Other
主題 carboxylate ligand
抄録
内容記述 During photosynthesis, the light-driven oxidation of water performed by photosystem II (PSII) provides electrons necessary to fix CO2, in turn supporting life on Earth by liberating molecular oxygen. Recent high-resolution X-ray images of PSII show that the water-oxidizing center (WOC) is composed of an Mn4CaO5 cluster with six carboxylate, one imidazole, and four water ligands. FTIR difference spectroscopy has shown significant structural changes of the WOC during the S-state cycle of water oxidation, especially within carboxylate groups. However, the roles that these carboxylate groups play in water oxidation as well as how they should be properly assigned in spectra are unresolved. In this study, we performed a normal mode analysis of the WOC using the quantum mechanics/molecular mechanics (QM/MM) method to simulate FTIR difference spectra on the S1 to S2 transition in the carboxylate stretching region. By evaluating WOC models with different oxidation and protonation states, we determined that models of high-oxidation states, Mn(III)2Mn(IV)2, satisfactorily reproduced experimental spectra from intact and Ca-depleted PSII compared with low-oxidation models. It is further suggested that the carboxylate groups bridging Ca and Mn ions within this center tune the reactivity of water ligands bound to Ca by shifting charge via their π conjugation.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 National Academy of Sciences of the United States of America
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/10.1073/pnas.1607897113
ISSN
収録物識別子タイプ PISSN
収録物識別子 1091-6490
書誌情報 en : Proceedings of the National Academy of Sciences of the United States of America

巻 113, 号 45, p. 12727-12732, 発行日 2016-11-08
著者版フラグ
値 author
URI
識別子 http://doi.org/10.1073/pnas.1607897113
識別子タイプ DOI
URI
識別子 http://hdl.handle.net/2237/25580
識別子タイプ HDL
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