Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions.

@article{Ames2011TheoreticalEO,
  title={Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions.},
  author={William M. Ames and D. A. Pantazis and V. Krewald and N. Cox and J. Messinger and W. Lubitz and F. Neese},
  journal={Journal of the American Chemical Society},
  year={2011},
  volume={133 49},
  pages={
          19743-57
        }
}
Protonation states of water ligands and oxo bridges are intimately involved in tuning the electronic structures and oxidation potentials of the oxygen evolving complex (OEC) in Photosystem II, steering the mechanistic pathway, which involves at least five redox state intermediates S(n) (n = 0-4) resulting in the oxidation of water to molecular oxygen. Although protons are practically invisible in protein crystallography, their effects on the electronic structure and magnetic properties of metal… Expand
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