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J Photochem Photobiol B. 2011 Jul-Aug;104(1-2):94-9. doi: 10.1016/j.jphotobiol.2011.01.014. Epub 2011 Jan 26.

Recent theoretical studies of water oxidation in photosystem II.

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1
Department of Physics, ALBA NOVA, Stockholm University, SE-106 91 Stockholm, Sweden. ps@physto.se

Abstract

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.

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