Figure 3.

(a) Normalized radial number density $G\left(r\right)$ of Aβ atoms as a function of the distance to the dimer center of mass r at 360 K. Dotted line marks the level of $0.7G\left(0\right)$ used to define the dimer core. Inset shows the temperature dependence of the core volume: $V_c\left(T\right)$(in black) for naproxen solution, $V_c\left(T;w\right)$(in gray) for water. (b) Peptide atom number density in the core as a function of temperature: $n_c\left(T\right)$(black solid circles) for naproxen solution, $n_c\left(T;w\right)$(gray circles) for water. Ligand atom number density $n_c\left(T;npxn\right)$ in the core is shown by open circles. Inset displays the fraction of peptide atoms in the dimer core ${\Phi }_c\left(T\right)$ versus temperature: naproxen solution (solid black circles), water (gray circles). The fraction of ligand atoms in the core ${\Phi }_c\left(T;npxn\right)$ is shown by open circles. The figure indicates that the dimer expansion is accompanied by the drop of peptide atom density and penetration of ligands into its core.