Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 48: Focus: The Physics of Water Interactions with Biological Matter (joint session BP/CPP, organized by CPP)

CPP 48.2: Vortrag

Donnerstag, 10. März 2016, 10:00–10:15, H37

The Effect of Zwitterionic Ectoine on Local Water Dynamics — •Johannes Zeman and Jens Smiatek — Institute for Computational Physics, University of Stuttgart, Germany

Ectoine is known to have a stabilizing effect on proteins in aqueous solution. In order to investigate the plausibility of a suggested indirect mechanism [1], its effect on the local water dynamics at low molar concentrations has been examined by means of Molecular Dynamics simulations. The simulation data has been analyzed in terms of diffusion coefficients, hydrogen bond life times and angular distributions, power spectra, as well as dielectric spectra.

The observed influence of zwitterionic ectoine on water dynamics indicate a pronounced structural strengthening and therefore support the hypothesis of an indirect stabilization mechanism.

For comparison, similar simulations and analyses have been carried out with urea in aqueous solution, as urea is known to have a denaturing effect on proteins. As expected [2], the influence of urea on the local water dynamics is comparatively small.

[1] M. B. Hahn et al., The Influence of the Compatible Solute Ectoine on the Local Water Structure: Implications for the Binding of the Protein G5P to DNA, J. Phys. Chem. B (Nov 10, 2015) [Epub ahead of print]

[2] D. Bandyopadhyay et al., Molecular Dynamics Simulation of Aqueous Urea Solution: Is Urea a Structure Breaker?, J. Phys. Chem. B, 118 (40), pp 11757–11768 (2014)