Figure 5.

Partitioning of desflurane into the membrane and GLIC in flooding simulation. a, aqueous concentration of desflurane as a function of simulation time. By the end of the simulation there was a fluctuation between 0 and 2 molecules of desflurane in aqueous solution that correlates to a fluctuation between 0 mm and 10 mm. However, the concentration could not have a value between 0 and 10 mm due to the size limits of the system. b, fraction of desflurane molecules in each phase (blue, aqueous; green, membrane; red, protein). It is clear that most of the molecules partition to the membrane within the first 100 ns. Snapshots of the system at the beginning (c) and end (d) of the simulation show the positions of every desflurane molecule in the system. The color of the desflurane molecule corresponds to its environment (blue, aqueous; green, membrane; red, protein).