Properties of compatible solutes in aqueous solution

Details Properties of compatible solutes in aqueous solution Properties of compatible solutes in aqueous solution

2010-10-20

arxiv.org/abs/1010.4216v2

Physics

Condensed Matter

Soft Condensed Matter

9 pages, 7 figures, accepted for publication in Biophysical Chemistry

Scientific paper

10.1016/j.bpc.2011.09.007

We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and hydroxyectoine are able to accumulate more water molecules than urea by a pronounced ordering due to hydrogen bonds. We have validated that the charging of the molecules is of main importance resulting in a well defined hydration sphere. The influence of a varying salt concentration is also investigated. Finally we present experimental results of a DPPC monolayer phase transition that validate our numerical findings.

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