Congratulations to our PhD students Giacomo Salvadori and Patrizia Mazzeo for their publication entitled "Deciphering photoreceptors through atomistic modeling from light absorption to conformational response". In this review, the authors discuss the successes and challenges of the atomistic modeling of photoreceptors. Throughout their presentation, they integrate explanations of the primary methodological approaches, ranging from quantum mechanical descriptions to classical enhanced sampling methods, all while providing illustrative examples of their practical application to specific systems.
Particular emphasis is placed on the pivotal role played by the protein matrix in fine-tuning the initial photochemical event within the embedded chromophore. Furthermore, they investigate how this localized perturbation initiates a cascade of events propagating from the binding pocket throughout the entire protein structure, thanks to the intricate network of interactions between the chromophore and the protein.
The work is available at the following link: https://www.sciencedirect.com/science/article/pii/S0022283623004692?via%3Dihub
