Congratulations to our Ph.D. student Patrizia Mazzeo for winning one of the best poster prizes at EuChemS CompChem 2023, an event organized by the European Chemical Society in Thessaloniki. The title of her poster was "Unraveling the Photoactivation of a Blue Light Using Flavin Photoreceptor through Excited-State SCF Dynamics". The AppA photoreceptor has a pivotal role in the regulation of photosynthesis in bacteria. Its activation is initiated by blue-light absorption, and a complex mechanism which combines electrons and protons transfers follows, leading to the active state.
She implemented a new multiscale approach for excited-state simulations of a solute in a complex environment (∆SCF/AMOEBA molecular dynamics). The new approach, combined with DFT/AMOEBA dynamics, revealed that the proton-coupled electron transfer (PCET) process suggested for other BLUF proteins is valid also for AppA.
