Speaker
Ana Vila Verde
(University of Duisburg-Essen)
Description
Molecular dynamics simulations with atomistic resolution are a standard tool to study liquids and biomolecular systems. Most often, force field (FF) limitations mean that simulations must be performed at low concentrations. I will discuss recent advances in FFs of ions and the insight they enabled into the molecular scale mechanisms leading to protein halophilicity, as well as the non-monotonic nature of solvation in multicomponent organic liquids revealed from simulations with high-quality FFs.
