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Structural and electronic models of the water oxidizing complex in the S 0 state of photosystem II: a density functional study

Jaszewski, Adrian; Stranger, Robert; Pace, Ronald

Description

Large size (228 atom, 229 atom for protonated form) molecular models of the oxygen evolving complex of photosystem II (OEC), with a complete set of ligating aminoacids, the redox-active tyrosine YZ, and proton/water transfer channels terminating at the water oxidizing Mn/Ca cluster, are constructed based on the highest available resolution X-ray diffraction structures of the protein and our previous density functional theory (DFT) studies of isolated metal cluster model structures. Geometries...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/58744
Source: Physical Review B: Condensed Matter and Materials
DOI: 10.1021/jp200053n

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