My research aims to study and characterize at atomic level biological processes involving proteins, membranes, and other biomolecular structures by means of computational techniques, including classical Molecular Dynamics simulations, Density Functional Theory calculations, and mixed QM/MM techniques in a static or dynamic framework. In particular, my interest is focused on the study of proteins function and regulation in physiological-like conditions, on protein/ligand interactions, as well as on the molecular mechanism of enzymes catalyzing biologically relevant chemical reactions such as the the water splitting reaction catalyzed by Photosystem II in the oxygenic photosynthesis.