Figure 8. Conceptual association pathway for apoC-II(60–70) interacting with cyc(60–70).

The four most populated clusters are shown with respect to their relative interaction enthalpies, PMF dissociation free energies (for clusters c1 and c4 only) and hydrophobic contact area. The respective cluster populations are also shown below each representative complex with dots indicating multiple possible structures. The connecting dashed lines demonstrate possible pathways, while the arrows point in the direction of stronger bound complexes. The hydrophobic residues of cyc(60–70) are represented as red surface, and hydrophilic residues in blue. The cyc(60–70) structure is shown with its hydrophobic face on the right and hydrophilic face on the left. The apoC-II(60–70) and cyc(60–70) conformation is shown in ribbon representation in grey and black, respectively.