Figure 2. Interactions of small molecules with multiple IAPPs.

(A) IAPP-IAPP contact number as a function of number of IAPP chains. The contact number is smaller in the presence of curcumin and resveratrol, while aspirin has no apparent effect. (B) Secondary structure contents for the octamer IAPP system. The overall number of helical residues is increased in comparison with the monomer IAPP system. Also, the small molecules have an opposite effect on the helical and strand contents of IAPP. (C) Typical trajectories of potential energy and IAPP-curcumin contact number for the octamer IAPP system. Snapshots of the system at different times are shown in the inset of (C). Representative final snapshots of IAPP systems with (D) resveratrol, (E) aspirin and (F) no ligand.