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The Simulation Exhibition

MD Simulation of a Hydrogen Radical in Water

Movie (mpeg-file 13 MByte): Water is represented by its hydrogen-bond network. The hydrogen radical quickly explores the voids in the water structure. Therefore the obtained diffusion coefficient is approximately 5 times larger than the diffusivity of the water molecules itself! The structural rearrangement of the hydrogen bond network (observable as bond-flickering) is extremely fast and happens on the picosecond timescale. The whole movie covers a timespan of 5 picoseconds.

MD Simulation of a Biological Model-Membrane

Movie1 (mpeg-file 32 MByte): The dynamics of a hydrated membrane formed by DPPC (Dipalmityl-glycero-phosphatidylcholin) Lipd molecules is shown for roughly 5 nanoseconds. The hydrophobic tails are depicted in magenta, the Choline group is coloured in green and the Phosphate group as well the glycerol-linkage shown in yellow. Movie2 (mpeg-file 9 MByte): The motions of several selected DPPC molecules within the membrane. are shown. Please notice the large disorder and the variety of different alkyl-tail conformations. In the case of one molecule we can observe the first steps towards and attempt to an orientational change from the bottom to layer to the top-layer.

Hydrophobic Hydration Shell of a Xenon Particle

Movie (mpeg-file 7.2 MByte): The fluctutaion of hydrogen bonds of water molecules in the hydration shell of an apolar noble gas particle (Xenon) a is shown for about 12 picoseconds.