Necessity of structural rearrangements for OO bond formation between O5 and W2 in photosystem II
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Graphical abstract
OO bond formation between O5 and W2 in the non-rearranged oxygen-evolving complex has quite high barriers, and thus structural rearrangement during the catalytic cycle is necessary to facilitate their coupling.
Keywords
Density functional theory
Oxygen-evolving complex
Substrate water
OO bond formation
Structural rearrangement
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These authors contributed equally to this work.
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