Table of Contents
Inorganics, Volume 7, Issue 3 (March 2019)
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Cover Story (view full-size image) Water channels are critical to the function of the oxygen-evolving complex (OEC) in photosystem II, [...] Read more. Water channels are critical to the function of the oxygen-evolving complex (OEC) in photosystem II, not only for the delivery of substrate water molecules, but also for the translocation of protons away from the increasingly oxidized complex. Through molecular dynamics simulations of the S1 and S2 states and eigenvector centrality analysis, we examine the dynamic properties of the three primary water channels surrounding the OEC: the narrow, broad, and large channels. Each water channel exhibits a unique level of centrality, mobility, and hydrogen bonding, characterizing its capability with respect to different functions. We find that the narrow and broad channels are the most suitable for proton and water transport, respectively, while the large channel is the best pathway for larger ions, such as chloride and manganese. View Paper here.