Molecular Dynamics involving supramolecular assemblies

Advancing in the understanding of the dynamical features belonging to NCIs is of crucial importance to complete the molecular recognition picture. We are focused on biological supramolecular assemblies (e.g. protein-peptide or protein-nucleic acid complexes) that imply the participation of either classical of non-classical forces and analyze them by combining Molecular Dynamics simulations with Quantum Mechanics calculations.