Development of computational techniques for the modeling of the reactivity and toxicity of chemical compounds toward the anthropic and natural environment.

Synthesis of new supramolecular assembly as amphiphilic glycosylated cyclodextrins for the selective transport of drugs. Conformational studies of biologically relevant molecules by means of computational and spectroscopic methods. Study of the ligand-protein interaction by NMR spectroscopy using purified proteins or on entire cells.
 
Molecular modeling techniques for the design and the study of cell adhesion inhibitors. Virtual screening and design of libraries of cholera toxin inhibitors. Synthesis of contrast agents for MRI (magnetic resonance for images). Development of new aromatic artificial receptors for the recognition of ions and small polar molecules. Study of the stereodynamic behavior  of organic and organometallic structures and of the properties of biocompatible polymers by NMR spectroscopy.

Researchers involved in these topics:
Rita Annunziata, Laura Belvisi, Anna Bernardi, Maurizio Benaglia, Franco Cozzi, Cesare Gennari, Clelia Giannini, Carlo Morelli, Donatella Potenza, Laura Raimondi, Guido Sello, Giovanna Speranza