Margaret Doyle

Lawrence Berkeley National Laboratory

Abstract:

The light-induced oxidation of water to dioxygen catalyzed by the oxygen-evolving
complex (OEC) associated with (PSII), is one of the most important chemical processes oc-
curring on such a large scale in the biosphere. Based off of our room temperature crystal
structures, it has been hypothesized that waters are both structurally and functionally important
for PSII. Channel-specific water mobility trends have suggested that waters play a role not only
in proton release but also substrate water intake. As a theoretical complement to laboratory
experimentation, MD simulation is a useful tool to continue this study. We have managed to
simulate the entire crystal unit cell of PSII using the room temperature S1 structure collected at
an X-ray Free Electron Laser (XFEL). This crystalline simulation method, which was
specifically designed for direct comparison to X-ray diffraction data, was modeled after the
protocol presented by Wall et al. to compare ordered water positions from experiment with those
from MD simulations.  In addition to gathering water precision-recall statistics, we also
investigate the relative strength of hydrogen bonding networks near the active site.

Poster Session Link:

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Email: mddoyle@lbl.gov