Next Article in Journal
Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood
Next Article in Special Issue
The S3 State of the Oxygen-Evolving Complex: Overview of Spectroscopy and XFEL Crystallography with a Critical Evaluation of Early-Onset Models for O–O Bond Formation
Previous Article in Journal
Tuning the Linear and Nonlinear Optical Properties of Pyrene-Pyridine Chromophores by Protonation and Complexation to d10 Metal Centers §
Previous Article in Special Issue
Computational Characterization of Single-Electron Transfer Steps in Water Oxidation
Open AccessCommunication

Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II

1
Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA
2
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; https://doi.org/10.3390/inorganics7030039
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
Show Figures

Graphical abstract

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop