Figure 2.

Restrained MD simulation of PW2 interacting with free-DPC during spontaneous micelle formation. (A) Cluster index as a function of MD simulation time. Snapshots of interaction are presented at particular simulation times. Initially (0 to 5 ns) there was a fast increase in the number of detected clusters. After 5 ns cluster 33 was stabilized and remained for the entire simulation. Cluster 33 refers to the PW2 structures fully associated with the DPC micelle. (B) Superposition of 20 representative structure of cluster 33: backbone (left), heavy atoms (middle) and ribbon representation of the 3₁₀-helix (right), spanning from Leu 3 to Trp 8.