Photosystem II (PSII) is a large protein aggregate which functions in plants as a dynamic supramolecular machine to perform efficient light-harvesting while preventing photodamage. The secrets underlying its extraordinary efficiency are encoded in the structure and yet not fully understood. With this work, we built the first fully ab initio model of PSII, including about 300 pigments, which allowed us to directly follow the dynamics of the excitation across the entire photosystem, and unveil preferential pathways and their driving force. Our analyses provide unprecedented insights on the molecular mechanisms underpinning the biological function and open the way to extrapolate natural strategies for future applications.
Betti, E.; Cupellini, L. & Mennucci. B.
Quantum chemical modeling of energy flow and photoprotection in photosystem II
Cell Reports Physical Science (2026)
Read the full paper here: https://www.cell.com/cell-reports-physical-science/fulltext/S2666-3864(26)00005-6
