論文

2019年9月

Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography

CHEMICAL PHYSICS LETTERS
  • Mitsuo Shoji
  • ,
  • Hiroshi Isobe
  • ,
  • Jian-Ren Shen
  • ,
  • Michihiro Suga
  • ,
  • Fusamichi Akita
  • ,
  • Koichi Miyagawa
  • ,
  • Yasuteru Shigeta
  • ,
  • Kizashi Yamaguchi

730
開始ページ
416
終了ページ
425
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.cplett.2019.06.026
出版者・発行元
ELSEVIER

The fully optimized geometrical structures of the CaMn4Ox (x = 5, 6) clusters in the Si (i = 0-3) states of the Kok cycle of photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics (QM/MM) calculations were compared to recent experimental results based on serial femtosecond crystallography (SFX). The Mn-Mn and Ca-Mn distances obtained by the QM/MM calculations were found to be totally comparable to the SFX experiments, elucidating the entire Kok cycle involving the S-4 transition state during the O-O bond formation for water oxidation in the oxygen evolving complex (OEC) of photosystem II (PSII).

Web of Science ® 被引用回数 : 5

リンク情報
DOI
https://doi.org/10.1016/j.cplett.2019.06.026
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000478561700066&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/j.cplett.2019.06.026
  • ISSN : 0009-2614
  • eISSN : 1873-4448
  • Web of Science ID : WOS:000478561700066

エクスポート
BibTeX RIS