Recent theoretical studies of water oxidation in photosystem II

In the present mini-review, computational work over the past decade on water oxidation in photosystem II (PSII) is summarized. The size of the chemical model used for the oxygen evolving complex (OEC) has during this time increased from the initial 20 atoms to the present day 220 atoms. The electronic structure methods used have during the same period only undergone minor improvements. It is concluded that the results have now reached a high level of convergence and the predictions for both the structure of the OEC and the O–O bond formation mechanism are most probably of higher accuracy than presently available from experiments.

Research highlights
► Computational work on water oxidation in photosystem II (PSII) is summarized.
► A mechanism for water oxidation is described that fits most experimental information and which is energetically much more favorable than any other mechanism presently suggested.
► A structure of the oxygen evolving complex is described that is more accurate than any structure obtained experimentally so far.