Scientific Achievement

This work demonstrates how crystalline molecular dynamics (MD) simulations are successful at recovering the experimental water structure for systems as large and complex as Photosystem II (PS II), the protein responsible for catalyzing photosynthetic water oxidation. Our simulations also provide implications regarding the specific role of PS II’s water channels.

Significance and Impact

This study provided insights into the mobility and hydrogen bonding in PS II’s water networks beyond what can be interpreted from experimental data alone. It also examined the potential for improving crystallographic modeling with MD.

Research Details

• Performed crystalline MD simulations of PS II with all known lipid membrane and cofactor components
• Computed simulated electron density and reproduced experimental water positions with high fidelity
• Developed novel map-based approach to infer hydrogen bond directionality/strength information
• Reveals directionality of hydrogen bond networks and fast water exchange at ordered water positions

Publication Details

Doyle et al, JACS (2023).
DOI:10.1021/jacs.3c01412