Ligand-Induced Modulation of the Free-Energy Landscape of G Protein-Coupled Receptors Explored by Adaptive Biasing Techniques
Figure 1
Free-energy of the unliganded receptor.
(A) Free-energy as a function of the position (s) along the activation pathway. Note that the curve has been shifted so that the lowest energy minima (indicated by stars) correspond to a reference free-energy value. (B) Free-energy as a function of ionic lock distance (dIL) and the toggle switch dihedral (χTS) molecular switches for the unliganded receptor; contour lines are reported every kBT.