Figure 4.

Molecular dynamics simulations of water movements in Aqy1. A, Plot illustrating the correlation of movements of adjacent water molecules. Strongly correlated movements arise in the SF and in the cytoplasmic half of the channel. The position of oxygen atoms of crystallographic waters are indicated as red lines. B, Surface representation (blue) of the most probable positions of water molecules (averaged over the final 15 ns of a 20 ns trajectory) superimposed upon the crystallographic water positions (red spheres). C, Snapshot of a water molecule within the SF with all four H-bond interactions occupied. D and E, Snapshots corresponding to 1,3 and 2,4 water occupancy of the SF indicating the pair-wise movement of water molecules in this region. All four closely spaced SF crystallographic water positions are indicated as white spheres.