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• W936735851 abstract "Catalytic reactions of the proton and electron transfers occurring at the oxygen-evolving complex (OEC) of photosystem II during the S2–S3 transition were investigated by the quantum mechanics/molecular mechanics (QM/MM) methodology. Two favorable reaction pathways were elucidated. Both reactions start by moving the Ca-bound water (W3) to the vacant Mn(III) coordination at the left-opened (L) or right-opened (R) form. The former reaction pathway, in which W3 coordinates to the Mn4 at the S2-L form, has lower activation barriers than the latter. Thus, easier proton transfers from W3 to the Tyr161 phenol anion can be performed." @default.
• W936735851 created "2016-06-24" @default.
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• W936735851 date "2015-09-01" @default.
• W936735851 modified "2023-10-07" @default.
• W936735851 title "QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II" @default.
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• W936735851 doi "https://doi.org/10.1016/j.cplett.2015.07.039" @default.
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