The first alpha-helix (H1) likely plays an important role in the conversion of the cellular prion protein (PrP(C)) into its pathogenic isoform (PrP(Sc)). In this conversion, H1 may either have to unfold or may represent a site of intermolecular contact. A recent molecular dynamics simulation suggested that H1 can unfold if it is detached from the protein core (Hirschberger et al.
View Article and Find Full Text PDFFor the enhanced conformational sampling in molecular dynamics (MD) simulations, we present "simulated solute tempering" (SST) which is an easy to implement variant of simulated tempering. SST extends conventional simulated tempering (CST) by key concepts of "replica exchange with solute tempering" (REST, Liu et al. Proc.
View Article and Find Full Text PDFDuring the night 180 lateral-line organs allow the clawed frog Xenopus to localize prey by detecting water waves emanating from insects floundering on the water surface. Not only can the frog localize prey but it can also determine its character. This suggests waveform reconstruction, and a key question is how the frog can establish the appropriate neuronal hardware.
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