FIGURE 5.

Molecular dynamics simulation studies. A, schematic representation of polyQ and compact β polyQ sequences. These sequences are analogous to the constructs presented in Fig. 1A. B, snapshots for each sequence at the initial (t_{0 ns}), midway (t_{5 ns}), and final (t_{10 ns}) time points of each 10 ns simulation. (C) Histograms of the number of main-chain hydrogen bonds over the 10-ns MD simulation for each sequence. D, average number of main-chain hydrogen bonds for each structure. Error bars represent root mean squared (rms) fluctuations in the number of hydrogen bonds with respect to the average. E, snapshots of PGQ_6/12 at the initial (t_{0 ns}), midway (t_{5 ns}, t_{10 ns}, t_{15 ns}), and final (t_{20 ns}) time points over the 20-ns molecular dynamics simulation.