Electrostatic interactions in biomolecular systems

Abstract

Electrostatic interactions are of fundamental importance in determining the structure, dynamics, and function of biomolecules. In particular, they play a key role in protein folding and stability, pH-induced conformational changes, 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 interactions in classical computer simulations is a difficult task. There is thus considerable effort in the scientific community towards the goals of (i) improving the representation of electrostatic interactions in biomolecular simulations, and (ii) understanding their specific role in biomolecular processes. The present article reviews some of the work carried out in our group along these two lines.