David C. Latshaw, Carol K. Hall Biophysical Journal

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Effects of Hydrophobic Macromolecular Crowders on Amyloid β (16–22) Aggregation David C. Latshaw, Carol K. Hall Biophysical Journal Volume 109, Issue 1, Pages 124-134 (July 2015) DOI: 10.1016/j.bpj.2015.05.032 Copyright © 2015 Biophysical Society Terms and Conditions

Figure 1 Snapshots of the different types of aggregates observed as final configurations in our simulations. (A) The 5 Å hard-sphere crowder case results in fibrils with many β-sheets. (B) The 40 Å hard-sphere crowder case results in fibrils with few β-sheets. (C) The 5 Å crowders with 5ε interaction result in disordered oligomers. (D) The 40 Å crowders with 5ε interaction result in β-sheet oligomers. To see this figure in color, go online. Biophysical Journal 2015 109, 124-134DOI: (10.1016/j.bpj.2015.05.032) Copyright © 2015 Biophysical Society Terms and Conditions

Figure 2 (A–C) Number of peptides in disordered oligomers versus reduced time for crowder volume fraction ϕ = 0.10 with crowder diameters of (A) 40 Å, (B) 20 Å, and (C) 5 Å. To see this figure in color, go online. Biophysical Journal 2015 109, 124-134DOI: (10.1016/j.bpj.2015.05.032) Copyright © 2015 Biophysical Society Terms and Conditions

Figure 3 (A–C) Number of peptides in β-sheets versus reduced time for crowder volume fraction ϕ = 0.10 with crowder diameters of (A) 40 Å, (B) 20 Å, and (C) 5 Å. To see this figure in color, go online. Biophysical Journal 2015 109, 124-134DOI: (10.1016/j.bpj.2015.05.032) Copyright © 2015 Biophysical Society Terms and Conditions

Figure 4 (A and B) Geometric representation of (A) an 18-sided regular polygon with inscribed crowder circle and (B) three consecutive peptides in a β-sheet. In each case the red dots represent individual peptides and the red lines are backbone hydrogen bonds. To see this figure in color, go online. Biophysical Journal 2015 109, 124-134DOI: (10.1016/j.bpj.2015.05.032) Copyright © 2015 Biophysical Society Terms and Conditions

Figure 5 (A–C) Number of peptides in fibrils versus reduced time for crowder volume fraction ϕ = 0.10 with crowder diameters of (A) 40 Å, (B) 20 Å, and (C) 5 Å. To see this figure in color, go online. Biophysical Journal 2015 109, 124-134DOI: (10.1016/j.bpj.2015.05.032) Copyright © 2015 Biophysical Society Terms and Conditions

Figure 6 Global phase diagram summarizing the types of aggregates present in each simulation at crowder volume fraction ϕ = 0.10 for different values of the crowder diameter, D, and interaction strength, Xε. F, fibrils; B, ordered β-sheet oligomers; D, disordered oligomers. To see this figure in color, go online. Biophysical Journal 2015 109, 124-134DOI: (10.1016/j.bpj.2015.05.032) Copyright © 2015 Biophysical Society Terms and Conditions