Figure 2.

(a) Cartoon of the native conformation of fip35 WWdomain (Protein Data Bank (PDB) entry: pin1). Here, and in subsequent protein representations, a rainbow coloring scheme is used to color the protein chain from the N terminus (red) to the C one (blue). (b) Two examples of the possible folding pathways found in DRP atomistic folding simulations. The progress to the native state is captured by computing the root mean square distance (RMSD) relative to the native coordinates respectively for the first and second β-hairpins. In the upper panel, it can be seen that the first hairpin (in blue) folds first, followed by the second hairpin (green). The lower panel shows the other mechanism, in which the order of hairpin formation is reversed. Adapted with permission from [50].