FIGURE 5.

(A) Merged potential of mean force from the sectionwise calculated free-energy profiles without including the entropic effect. The forward direction is shown in black/triangles and the backward direction in gray/circles. (B) Merged potential of mean force including the entropic contributions. The forward direction is shown in black/triangles and the backward direction in gray/circles. The LH1 structure is superimposed in the background. The sections were merged to match at the section boundaries. Omitting the entropic contribution leads to a strong deviation between forward and backward pulling directions and between the left and right sides of the PMF. Including the entropic contribution results in very similar PMFs for both directions and comparable PMFs on the left and right sides. Both starting points of the potentials (left/right side) are set to zero. Main characteristic features of the potential (B) are denoted by a, b, and c (see text).