Berlin 2012 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 7: Posters: Proteins

BP 7.26: Poster

Montag, 26. März 2012, 17:30–19:30, Poster A

Investigations of the Dynamics of Protein Hydration Water, Water in an amorphous Ice Confinement and bulk Water, performed with molecular dynamics Simulations — •Felix Klameth and Michael Vogel — Institut für Festkörperphysik, TU Darmstadt, 64289 Darmstadt

The hydration water of proteins is essential for the biological function of proteins. For Myoglobin, large fluctuations of the protein structure enable oxygen diffusion to the protein heme-group. It was proposed, that water dynamics slave the protein motion [1], but till now the explicit mechanisms of protein water coupling are not understood. In order to clarify the protein-water interaction we study the dynamics of protein hydration water. We perform molecular dynamics simulations in a temperature range from 180 K up to 300 K. To unravel specific effects at the protein surface, we compare the results for the protein hydration water with that of bulk water and of water confined in amorphous ice. There are differences observed in the water-dynamics in this systems. The temperature dependence of the α-relaxation shows an Arrhenius-behaviour for the protein-hydration water, whereas a Vogel-Fulcher-Tammann-behaviour was observed for the bulk- and the confined water. Near both surfaces, protein and ice, the relaxation times of water are increased, compared to that of bulk. The mechanisms for this characteristics are not understood so far.
Frauenfelder et al, PNAS 106 (2009)