Low concentrated hydroxyectoine solutions in presence of DPPC lipid bilayers: a computer simulation study

TL;DR

This study uses molecular dynamics simulations to explore how low concentrations of hydroxyectoine affect water and DPPC lipid bilayers, revealing its role as a kosmotropic osmolyte and its impact on membrane properties.

Contribution

It provides new insights into the effects of physiologically relevant hydroxyectoine concentrations on lipid bilayer behavior through detailed simulation analysis.

Findings

Hydroxyectoine acts as a kosmotropic osmolyte with preferential exclusion.

Increased hydroxyectoine raises surface pressure and solvent accessible surface area of bilayers.

Simulation results align with recent experimental observations.

Abstract

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 0.148 mol/L. The observed preferential exclusion mechanism identifies hydroxyectoine as a kosmotropic osmolyte. Our findings in regards 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.