Petrie, Simon; Stranger, Robert; Pace, Ronald
Water divining: DFT calculations are applied to a set of Mn4Ca cluster models of the water oxidizing complex (WOC) in photosystem II (see picture; O red, H white, Ca light gray, Mn dark gray, C black). The calculations uncover a model of the active site which rationalizes recent experimental data probing substrate interaction with the WOC and identifies the most likely substrate water binding sites. [Figure Presented]
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