Abstract
Ion specific effects are ubiquitous in any complex colloidal or biological fluid inbulk or at interfaces. The molecular origins of these ‘Hofmeister effects’ are notwell understood and their theoretical description poses a formidable challengeto the modeling and simulation community. On the basis of the combinationof atomistically resolved molecular dynamics (MD) computer simulations andstatistical mechanics approaches, we present a few selected examples of specificelectrolyte effects in bulk, at simple neutral and charged interfaces, and on a shortα-helical peptide. The structural complexity in these strongly Coulomb-correlated systems ishighlighted and analyzed in the light of available experimental data. While in general thecomparison of MD simulations to experiments often lacks quantitative agreement, mostlybecause molecular force fields and coarse-graining procedures remain to be optimized, theconsensus as regards trends provides important insights into microscopic hydration andbinding mechanisms.
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