In:
Inorganics, MDPI AG, Vol. 7, No. 3 ( 2019-03-11), p. 39-
Abstract:
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.
Type of Medium:
Online Resource
ISSN:
2304-6740
DOI:
10.3390/inorganics7030039
Language:
English
Publisher:
MDPI AG
Publication Date:
2019
detail.hit.zdb_id:
2735043-5
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