Cool Movies
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Hydrotope in Water
Hydrotropes are a class of molecules that can self-assemble and form quasi-stable micelles but do not have large enough hydrophobic groups to form stable micelles. These can enchance the solubility of water-disliking compounds in water. Shown in this movie is the association of tert-butyl alcohol (TBA, large spheres) in water (green dots) and the hydrogen bonding network that surrounds.
Coodinates from Faraday Discussions. 167: p217-238.
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Hydrotope Stabilizing Organic Droplet
Hydrotropes can also behave as a surfactant and stabilize droplets of water-disliking compounds on the 100-200nm length scale. In this movie TBA (pink) forms a solvation shell around cyclohexane (grey) in water (not shown). This also results in a layered structure (end of movie) that forms a TBA-water-TBA shells.
Coodinates from Faraday Discussions. 167: p217-238.
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Peptide Binding to Membrane
Certain peptides have a strong affinity to cell membranes. In this example the lipid packing sensor of the Osh4 protein (ALPS-peptide) is shown to bind to the membrane. MD simulations are performed using Anton to obtain microseconds of simulation time. The peptide first interacts with the terminus to the membrane and then squeezes its way into the membrane. On the left is a profile view (showing one of the two leaflets and water not included for clarity). On the right, a top view to show packing defects (white areas of atoms that dislike water).
Coodinates from J. Phys. Chem. B. 122: p9713-9723 (2018).
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Ion Channel
Ion channel proteins are widely used in biology. Shown here is the alpha-hemolysin protein that a bateria uses to help invade a host. This protein has also been used in biotech applicaitons to measure macromolecules like sequencing DNA. The movie shows how ions conduct in the channel space of the beta-barrel that resides in the lipid membrane.
Coodinates from Biophys. J. 115: p1720-1730 (2018).