Acceleration is a fundamental quantity of flow fields that captures Galilean invariant properties of particle motion. Considering the magnitude of this field, minima represent characteristic structures of the flow that can be classified as saddle- or vortex-like. We made the interesting observation that vortex-like minima are enclosed by particularly pronounced ridges. This makes it possible to define boundaries of vortex regions in a parameter-free way. Utilizing scalar field topology, a robust algorithm can be designed to extract such boundaries. They can be arbitrarily shaped. An efficient tracking algorithm allows us to display the temporal evolution of vortices. Various vortex models are used to evaluate the method. We apply our method to two-dimensional model systems from computational fluid dynamics and compare the results to those arising from existing definitions.
A very stable binding site for the interaction between a pentameric oligothiophene and an amyloid-β(1-42) fibril has been identified by means of non-biased molecular dynamics simulations. In this site, the probe is locked in an all-trans conformation with a Coulombic binding energy of 1200 kJ mol due to the interactions between the anionic carboxyl groups of the probe and the cationic ε-amino groups in the lysine side chain. Upon binding, the conformationally restricted probes show a pronounced increase in molecular planarity. This is in line with the observed changes in luminescence properties that serve as the foundation for their use as biomarkers.
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