Electrostatic interactions in biomolecular systems

Electrostatic interactions are of fundamental importance in determining the structure, dynamics, and function of biomolecules. In particular, they pla y a key role in protein folding and stability, pH-induced conformational ch anges, recognition of substrates by receptors, enzymatic catalysis, and in the formation of polysaccharide-based gels. However, due to their magnitude and long-range nature, the accurate representation of electrostatic intera ctions in classical computer simulations is a difficult task. There is thus considerable effort in the scientific community towards the goals of (i) i mproving the representation of electrostatic interactions in biomolecular s imulations, and (ii) understanding their specific role in biomolecular proc esses. The present article reviews some of the work carried out in our grou p along these two lines.