NH3 Binding to the S2 State of the O2‑Evolving Complex of Photosystem II: Analogue to H2O Binding during the S2 → S3 Transition

Ammonia binds directly to the oxygen-evolving complex of photosystem II (PSII) upon formation of the S2 intermediate, as evidenced by electron paramagnetic resonance spectroscopy. We explore the binding mode by using quantum mechanics/molecular mechanics methods and simulations of extended X-ray abs...

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