Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 33: Ionic Liquids and Water
CPP 33.1: Vortrag
Mittwoch, 9. März 2016, 09:30–09:45, H40
Effect of Ionic Liquids on Aqueous Peptide Solutions: The Role of Anionic Interactions — •Diddo Diddens1, Volker Lesch2, Andreas Heuer1, Christian Holm3, and Jens Smiatek3 — 1Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster, Corrensstraße 28/30, 48149 Münster — 2Helmholtz-Institut Münster: Ionics in Energy Storage Forschungszentrum Jülich GmbH, Corrensstraße 46, 48149 Münster — 3Institute for Computational Physics, University of Stuttgart, Allmandring 3, 70569 Stuttgart
We study the stability of a small β-hairpin peptide under the influence of an aqueous solution of various imidazolium-based ionic liquids (ILs). This is motivated by recent findings [1], which demonstrate that the IL 1-ethyl-3-methylimidazolium acetate (EMIM ACE) leads to denaturation of the native peptide structure. In particular, it was found that while the EMIM cation coordinates to both the folded and the unfolded peptide, the acetate anion predominantly interacts with the denatured state, thus shifting the folding-unfolding equilibrium. In this contribution, we therefore check the effect of different IL anions on the peptide structure by means of free energy calculations on the basis of MD simulation data. Our results are rationalized by the detailed coordination structure between the distinct co-solutes and the peptide.
[1] Lesch et al. , Phys. Chem. Chem. Phys., 2015, 17, 26049