Figure 3.

Conformational ensembles of Aβ42 with and without the ligands (a–c) and p53-TAD with and without ligands (d,e). The conformational space of Aβ42 is projected onto the number of backbone hydrogen bonds and end-to-end distance and that of p53-TAD is projected onto the first two principal components. The conformational ensembles were calculated using long timescale REST2 simulations in explicit solvent (10 and 1 μs per replica for Aβ42 and p53-TAD, respectively). Representative conformations are shown in backbone traces. This figure was adapted from [126,127]. See [126,127] for details on the simulation and analysis.