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. Author manuscript; available in PMC: 2024 Jun 12.
Published in final edited form as: J Chem Inf Model. 2023 May 30;63(11):3591–3600. doi: 10.1021/acs.jcim.3c00533

Figure 1. Self-assembly dynamics of αS repeats.

Figure 1.

One representative trajectory is randomly selected from 30 independent DMD simulations to illustrate the self-assembly dynamics of each αS repeat: R1 a), R2 b), R3 c), R4 d), R5e), R6 f), and R7 g). The first column displays the time evolution of the largest oligomer size. The second column shows the time evolution of the total number of inter-molecular hydrogen bonds and contacts. The third column presents the averaged contents of the unstructured and β-sheet conformations as a function of simulation time. Snapshots along the simulation trajectory at 500, 750, and 1000 ns are presented to the right.