Margaret Doyle, LBNL
Abstract:
We calculated electron density maps from crystalline molecular dynamics (MD) simulations of Photosystem II (PS II) using the room temperature XFEL structure of the dark stable S1 state as the starting point. The agreement with the XFEL data for the crystallographic water positions around the active site, including inside the various channels, is 85%. From the calculated maps, both the O4 and Cl channels are found to contain hydrogen bond networks which are linked to the active site, while the O1 channel contains the most mobile waters on average. Rare events which aid the transport of waters/ions across gaps in the water network of the channels that show up as additional density in our analysis are also identified. By constructing electron density maps using crystalline MD over time and symmetrically equivalent copies, our approach can help interpret time-resolved serial crystallography data and thus build our fundamental understanding of the physical transport processes taking place during the water splitting reaction in PS II.
Poster Session Link: https://gather.town/invite?token=0pEoq7VP
If you have any questions for the presenter, please contact them via email: mddoyle@lbl.gov