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

Mitsuo Shoji; Hiroshi Isobe; Jian-Ren Shen; Michihiro Suga; Fusamichi Akita; Koichi Miyagawa; Yasuteru Shigeta; Kizashi Yamaguchi

doi:10.1016/j.cplett.2019.06.026

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

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

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article

4 Citations (Scopus)

Abstract

The fully optimized geometrical structures of the CaMn₄O_x (x = 5, 6) clusters in the S_i (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 S₄ transition state during the O–O bond formation for water oxidation in the oxygen evolving complex (OEC) of photosystem II (PSII).

Original language	English
Pages (from-to)	416-425
Number of pages	10
Journal	Chemical Physics Letters
Volume	730
DOIs	https://doi.org/10.1016/j.cplett.2019.06.026
Publication status	Published - Sep 1 2019

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Shoji, M., Isobe, H., Shen, J-R., Suga, M., Akita, F., Miyagawa, K., Shigeta, Y., & Yamaguchi, K. (2019). 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, 730, 416-425. https://doi.org/10.1016/j.cplett.2019.06.026

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. / Shoji, Mitsuo; Isobe, Hiroshi ; Shen, Jian-Ren ; Suga, Michihiro ; Akita, Fusamichi; Miyagawa, Koichi; Shigeta, Yasuteru; Yamaguchi, Kizashi.

In: Chemical Physics Letters, Vol. 730, 01.09.2019, p. 416-425.

Research output: Contribution to journal › Article

Shoji, M, Isobe, H , Shen, J-R , Suga, M , Akita, F, Miyagawa, K, Shigeta, Y & Yamaguchi, K 2019, '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, vol. 730, pp. 416-425. https://doi.org/10.1016/j.cplett.2019.06.026

Shoji M, Isobe H , Shen J-R , Suga M , Akita F, Miyagawa K et al. 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. 2019 Sep 1;730:416-425. https://doi.org/10.1016/j.cplett.2019.06.026

Shoji, Mitsuo ; Isobe, Hiroshi ; Shen, Jian-Ren ; Suga, Michihiro ; Akita, Fusamichi ; Miyagawa, Koichi ; Shigeta, Yasuteru ; Yamaguchi, Kizashi. / 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. In: Chemical Physics Letters. 2019 ; Vol. 730. pp. 416-425.

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abstract = "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 S4 transition state during the O–O bond formation for water oxidation in the oxygen evolving complex (OEC) of photosystem II (PSII).",

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10.1016/j.cplett.2019.06.026