Fig 4. Potentials of mean force (PMFs) of A) C4-AHL and B) 3-oxo-C12 AHL as a function of the distance along the DOPC bilayer normal (z).

PMFs computed from molecular dynamics simulations with umbrella sampling (blue; reproduced from Fig 3) are compared to PMFs computed with COSMOmic (red). ΔG_par and ΔG_trans are defined as in Fig 3 and labelled. ΔG_trans for the COSMOmic PMFs is determined by linear extrapolation of the points in black boxes to z = 0. Error bars indicate the standard deviation between three simulation replicas.