Figure 4. Dimerization dynamics and β-barrel formation analysis of medin.

The dimerization dynamics of medin are monitored by the time evolution of the secondary structure content (left panel), the number of inter-molecular contacts and hydrogen bonds (middle panel), along with representative snapshots at the simulation time of 400 and 600 ns (right panel) a&b). Two trajectories are randomly selected from sixty independent simulations to illustrate the dimerization dynamics of medin. The frequency of β-barrel oligomers observed in each simulation trajectory is sorted in descending order based on the probability of β-barrel formation c). Three β-barrel conformations randomly selected from the top 3 most populated β-barrel trajectories are provided in side and top views d).