Specific ion effects for proteins in solution and related biologically relevant systems

Abstract:
The mechanism of hydration of ions and interaction of ions with biomolecules play an important role in many natural and biotechnological processes. We plan within this proposal to combine computational and experimental tools with the aim to obtain a fundamental molecular understanding of these interactions. We will focus on ion specific interactions with proteins in aqueous and non-aqueous solutions and at lipid membranes. Carefully designed molecular dynamics simulations and experiments will allowus in the end to formulate general rules for interactions of biologically relevant ions with solvated proteins and membranes, as well as rationalize ion effects on the activity of enzymes.