I study the physical properties of biological macromolecules and atomic clusters. To obtain a full understanding of such complex systems, the features of the interactions involved and their role in shaping the thermodynamic behavior must be studied theoretically with different levels of approximation. My main field of expertise is the computational study of molecular systems, both at the quantum level (density functional theory and Car-Parrinello molecular dynamics) and using classical force fields, including the development of advanced sampling techniques (metadynamics, replica exchange and solute tempering).