My scientific activity is mainly directed to the study of the structure, chemical and physical-chemical properties of organic and bio-organic molecules and of their interactions with other molecules and ions; these researches are carried out by means of modelling techniques (based on quantum or classical mechanics) usually combined with NMR techniques. Part of these studies are carried out in collaboration with groups of Cagliari University (Prof. Saba and Prof. Cerioni), Stockholm University (Prof. A. Laaksonen), Université Libre de Bruxelles (Prof. M. Luhmer) and Sassari University (Prof. U. Azzena).
The major subjects of my research activity have been:
- Investigation of the chemical bond nature, electronic distribution, conformational preferences of organic molecules, by means of DFT calculations and multinuclear NMR measurements (13C, 15N, 17O)
- DNA Duplexes: investigation of the dependence of local structure, hydration, and interactions with counterions on the base sequence, by means of classical molecular dynamics
- Investigation of the magnetic relaxation of quadrupolar ions in DNA water solutions, in order to verify the effect of the interactions of DNA with ions on the relaxation, and to validate the molecular dynamics results through the predicted NMR relaxation times against the experimental ones.