Figure 6. Diffusion of water from external environment to filament interior in the free simulation.

Trajectories colored by time (from blue to red) of two water molecules (colored spheres) shown over the last 500 ps of the free simulation. (A) Water molecules can be seen moving from the exterior of the filament into the interior through gaps between globular heads on the pilus surface. (B) water molecules, upon entering the filament interior, interact with the α1-domain of pilin subunits (for clarity, some of the subunits shown in (A) are not displayed).