  We report on a combined atomistic molecular dynamics simulation and implicit
solvent analysis of a generic hydrophobic pocket-ligand (host-guest) system.
The approaching ligand induces complex wetting/dewetting transitions in the
weakly solvated pocket. The transitions lead to bimodal solvent fluctuations
which govern magnitude and range of the pocket-ligand attraction. A recently
developed implicit water model, based on the minimization of a geometric
functional, captures the sensitive aqueous interface response to the
concave-convex pocket-ligand configuration semi-quantitatively.
