FIGURE 5.

The PMF profiles of a single halothane molecule extracted from its equilibrium position in DOPC lipid bilayer into the solution computed from 16 individual steered molecular dynamics simulations using Jarzynski's equality of exponential average (black solid), block exponential average (gray dashed), linear (light gray dashed), and cumulative integral (black dashed) methods. The origin represents the equilibrated position of the halothane molecule, which is below the headgroup of the DOPC lipid bilayer. Inset is the demonstration of stiff spring approximation showing the trajectories of constraint (gray) and center of mass of halothane (black).