QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II
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- 作者：Mitsuo Shojia ; b ; mshoji@ccs.tsukuba.ac.jp" class="auth_mail" title="E-mail the corresponding author ; Hiroshi Isobec ; Kizashi Yamaguchid ; e
- 刊名：Chemical Physics Letters
- 出版年：2015
- 出版时间：1 September 2015
- 年：2015
- 卷：636
- 期：Complete
- 页码：172-179
- 全文大小：2519 K
文摘
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Catalytic reactions of oxygen-evolving complex during the S2 → S3 transition are investigated.
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Two reaction pathways, R- and L-reactions are elucidated.
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Both reactions start by moving the Ca-bound water (W3) to the vacant Mn(III) coordination.
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The L-reaction is more energetically favored than the R-reaction.
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Proton transfer occurs through O5, W2(
OH) and the active site water molecules (W5–W7).