Research by Francesca Fanelli’s group is essentially devoted to developing computational modeling and simulation tools to advance our understanding, at the atomic level, of the signal transduction mechanisms involving G protein Coupled Receptors (GPCRs) both in physiologic and pathologic conditions.

Current topics include:

• Mutation-induced activation mechanism of different members of the rhodopsin family, chosen for the wealth of available data on activating mutations, such as the alpha-1b-adrenergic receptor and the delta-opioid receptor (DOR), and for the propensity to be source of genetic disease, such as the Glycoprotein Hormone receptors and rhodopsin;
• Ligand-induced activation/inhibition mechanisms of selected GPCRs including thromboxane receptor, DOR and rhodopsin;
• Molecular mechanisms of receptor-G protein communication;
• Computational screening of rhodopsin mutations associated with retinal degenerative diseases;
• Relationships between structure/dynamics and function in proteins of the RAS superfamily.

Essential aspects of research include development of protocols and software for tertiary and quaternary structure predictions, multiscale simulations and analyses of biomolecular mechanisms. Other research branches include development of tools for estimating mutational effects on the thermodynamics and kinetics of protein-protein and protein-DNA association. Recent developments include integrated Systems Biology approaches to phototransduction.