Dresden 2011 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 2: Protein Structure \& Dynamics
BP 2.7: Vortrag
Montag, 14. März 2011, 12:15–12:30, ZEU 260
Impact of compatible solutes on the local water structure and the structural organization of lipid monolayers — •Jens Smiatek1, Rakesh Kumar Harishchandra2, Oliver Rubner1, Hans-Joachim Galla2, and Andreas Heuer1 — 1Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster, D-48149 Münster, Germany — 2Institut für Biochemie, Westfälische Wilhelms-Universität Münster, D-48149 Münster, Germany
We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the characteristics of the local ordering of water molecules around these compatible solutes. Our results indicate that ectoine and hydroxyectoine are able to bind more water molecules than urea on short scales. Furthermore we investigated the number and appearance of hydrogen bonds between the molecules and the solvent. The simulations show that some specific groups in the compatible solutes are able to form a pronounced ordering of the local water structure. Additionally, we have validated that the charging of the molecules is of main importance. Furthermore we show the impact of a locally varying salt concentration. Experimental results are shown which indicate a direct influence of compatible solutes on the liquid expanded-liquid condensed phase transition in DPPC monolayers. We are able to identify a variation of the local water pressure around the comaptible solutes by numerical calculations as a possible reason for an experimentally observed broadening of the phase transition.