My research is aimed at rationalizing and interpreting experimental observed behavior of bio-molecular systems, biomaterials, nanoparticle-biomolecule interactions, by using computational simulation techniques. Many projects are carried out in close collaboration with experimentalists and emphasis on lead/material discovery is given. - Domain of competence: Computational Spectroscopy Molecular dynamics (classical & CP), Pametrization Molecular Simulation Protocols and computational tools for analysis Protein-ligand and Protein-protein interaction Homology Modelling, Docking, Drug Design Quantitative Structure-Activity Relationships - Application fields: Computational strategies for the study of the structural, dynamics, elastic and spectroscopic properties of crystalline and amorphous inorganic materials, organic molecules and molecular crystals, nanomaterials, interaction between nanoparticle-biological environment, protein-protein, protein-ligand recognition. Development of theoretical molecular descriptors for simple and efficient quantitative structure-properties relationships (QSPR).