Figure 7

One-dimensional potential of mean force (1D PMF) of complexes H11-H4–RBD, CR3022–RBD and H11-H4 + CR3022-RBD as a function of the reaction coordinate. The result was obtained for a [50, 1000 ns] time window using CG-US simulations with the MARTINI force field. The left and right snapshots refer to the bound and unbound state of CR3022–RBD. The arrow indicates the position of the cutoff distance between bound and unbound states.