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Computational Characterization of Single-Electron Transfer Steps in Water Oxidation
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Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II

Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA
Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT 06520-8114, USA
Author to whom correspondence should be addressed.
Inorganics 2019, 7(3), 39;
Received: 1 February 2019 / Revised: 19 February 2019 / Accepted: 22 February 2019 / Published: 11 March 2019
(This article belongs to the Special Issue Recent Advances in Water Oxidation Catalysis)
The influence of the environment on the functionality of the oxygen-evolving complex (OEC) of photosystem II has long been a subject of great interest. In particular, various water channels, which could serve as pathways for substrate water diffusion, or proton translocation, are thought to be critical to catalytic performance of the OEC. Here, we address the dynamical nature of hydrogen bonding along the water channels by performing molecular dynamics (MD) simulations of the OEC and its surrounding protein environment in the S1 and S2 states. Through the eigenvector centrality (EC) analysis, we are able to determine the characteristics of the water network and assign potential functions to the major channels, namely that the narrow and broad channels are likely candidates for proton/water transport, while the large channel may serve as a path for larger ions such as chloride and manganese thought to be essential during PSII assembly. View Full-Text
Keywords: oxygen-evolving complex; community network analysis; water channels oxygen-evolving complex; community network analysis; water channels
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MDPI and ACS Style

Reiss, K.; Morzan, U.N.; Grigas, A.T.; Batista, V.S. Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II. Inorganics 2019, 7, 39.

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