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. Author manuscript; available in PMC: 2022 Feb 22.
Published in final edited form as: J Chem Inf Model. 2021 Jan 14;61(2):966–975. doi: 10.1021/acs.jcim.0c01319

Fig. 2.

Fig. 2.

Conformational analyses of the SOD128–38, SOD128–38G33V and SOD128–38G33W assemblies. The probability distribution of the oligomer size (a-c), β-sheet oligomer size (d-f) and β-sheet size (g-i) for the SOD128–38, SOD128–38G33V and SOD128–38G33W self-assemblies in each molecular system. To avoid bias from the initial state, only the conformations of the last 200 ns of all independent simulations were included in the analysis. For each peptide type, representative aggregate structures in simulations of 16 peptides were also presented (j-k). SOD128–38, SOD128–38G33V and SOD128–38G33W peptides were colored in cyan, purple and pink, respectively.