Functional Water Networks in Fully Hydrated Photosystem II.

ABSTRACT: Water channels and networks within photosystem II (PSII) of oxygenic photosynthesis are critical for enzyme structure and function. They control substrate delivery to the oxygen-evolving center and mediate proton transfer at both the oxidative and reductive endpoints. Current views on PSII hydration are derived from protein crystallography, but structural information may be compromised by sample dehydration and technical limitations. Here, we simulate the physiological hydration structure of a cyanobacterial PSII model following a thorough hydration procedure and large-scale unconstrained all-atom molecular dynamics enabled by massively parallel simulations. We show that crystallographic models of PSII are moderately to severely dehydrated and that this problem is particularly acute for mo

SUBMITTER: Sirohiwal A 

PROVIDER: S-EPMC9732884 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature