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. Author manuscript; available in PMC: 2020 Jan 8.
Published in final edited form as: J Chem Theory Comput. 2018 Dec 7;15(1):720–730. doi: 10.1021/acs.jctc.8b00882

Fig 2.

Fig 2

A) A schematic representation of ion permeation through a membrane using the new coarse variables. The permeation process starts at point S in solution and continues to point P where the ion, “touching” the membrane, has the shortest distance to a phosphate group. The ion drags the phosphate group into the membrane to reach point N. At point N the ion starts interacting with the lower membrane and pulls a phosphate group from it. At the same time the interaction with the upper phosphate weaken slightly. The last step brings the ion to the transition state M where the ion has the same minimal distance to the phosphate groups at each leaflet and d1=d2. B) Schematic representation of the points mentioned in panel A in the space of the two coarse variables d1 and d2. The black vector points along X that starts at origin (d1=d2=0) and defines the axis of symmetry and transition line.