Low concentrated hydroxyectoine solutions in presence of DPPC lipid bilayers: A computer simulation study Original Research Article

The influence of hydroxyectoine on the properties of the aqueous solution in presence of DPPC lipid bilayers is studied via semi-isotropic constant pressure (NPT) Molecular Dynamics simulations. We investigate the solvent–co-solute behavior in terms of Kirkwood–Buff integrals as well as hydrogen bond life times for an increasing hydroxyectoine concentration up to 0.15 mol/L. The observed preferential exclusion mechanism identifies hydroxyectoine as a kosmotropic osmolyte. Our findings with regard to the DPPC lipid bilayer indicate an increase of the surface pressure as well as the solvent accessible surface area in presence of higher hydroxyectoine concentrations. The results are in agreement to the outcome of recent experiments. With this study, we are able to validate the visibility of co-solute–solute–solvent effects for low and physiologically relevant osmolyte concentrations.