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What computational chemistry and magnetic resonance reveal concerning the oxygen evolving centre in Photosystem II

Terrett, Richard; Petrie, Simon; Stranger, Rob; Pace, Ronald


Density Functional Theory (DFT) computational studies of the Mn4/Ca Oxygen Evolving Complex (OEC) region of Photosystem II in the paramagnetic S2 and S3 states of the water oxdizing catalytic cycle are described. These build upon recent advances in computationally understanding the detailed S1 state OEC geometries, revealed by the recent high resolution Photosystem II crystal structures of Shen et al., at 1.90Å and 1.95Å (Petrie et al., 2015, Angew. Chem. Int. Ed., 54, 7120). The models feature...[Show more]

CollectionsANU Research Publications
Date published: 2016-09
Type: Journal article
Source: Journal of inorganic biochemistry
DOI: 10.1016/j.jinorgbio.2016.04.009
Access Rights: Open Access


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