appear sparse and disconnected, complicating interpretation of the vdW interactions near the residues. On the contrary, with PBE+MBD, the isosurfaces clearly reveal significant vdW interactions between the residues. Many of them are incapsulated in green "vdW cages", which witness their additional stabilization by dispersion. Similar observations can be made for other regions of the protein structure. These observations can be quantified by measuring the total charge Q NCI contained in the NCI isosurfaces. Already in the unfolded (u) state, PBE+MBD density predicts much larger Q u NCI = 3.18e, which is roughly 2.5 times the PBE prediction of 1.26e. Along the folding trajectory, this interacting charge enhancement is further increased, as illustrated in the inset of Figure by plotting