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Molecular models of the amyloid Aβ42 fibrils and the small molecules tested. For the simulations, we considered two different polymorphs of Aβ42 fibril structures, with five peptides of the 2MXU PDB entry (a) and five peptides of the 5OQV PDB entry (b). Structures of candidate anti-amyloidogenic molecules: doxycycline (c), IDOX (d), curcumin (e) and gentamicin (negative control, f).
