I am a Computational and Theoretical Chemist, specialized in the study of conformational preferences, physical and chemical properties a wide variety of molecular and biological systems and of their interactions with ions and ligand molecules. My studies are typically carried out using the state-of-the-art modelling and simulation techniques based either on quantum or classical mechanics (or both) and I am working on the development of coarse grained models of solvents and polymers. My theoretical studies are frequently combined with the synthesis of the ligand molecules and experimental (NMR, SAXS, CD, and thermodynamical properties) investigations, through collaborations at both the national and international levels. I am responsible of the Computational Chemistry Laboratory of the Chemistry and Geological Science Department of the University of Cagliari.
Systems of interest: Nucleic Acids, ligand binding to biomolecular target, structure and solvation neutral/charged molecules, Ionic Liquids, Deep eutectic solvents, Coarse grained models, NMR properties prediction and relationship with structure and dynamics,