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. 2016 Sep 20;111(6):1180–1191. doi: 10.1016/j.bpj.2016.08.002

Figure 1.

Figure 1

Water molecules in the TM region. (A) The number of water molecules occupying the TM regions as a function of time in the apo (black), agonist-bound (red), and antagonist-bound (blue) forms. On the left depicted is a snapshot of water permeating through the TM region. (B) Probability density map of water ρ(r) at each three-dimensional grid point r (0 ≤ ρ(r)Δr ≤ 1 with the grid cell volume of Δr = ΔxΔyΔz = 1 Å × 1 Å × 1 Å) calculated for the apo, agonist-bound, and antagonist-bound states based on the final 200 ns of simulation. Two-dimensional slices of ρ(r) were calculated using the VolMap plugin in the software VMD (http://www.ks.uiuc.edu/Research/vmd/). To see this figure in color, go online.