Fig. 6. (left) Electrostatic potential maps 3.25 Å above the plane of the tryptophan (TRP) side-chain. The van der Waals volume of TRP is represented in transparency. The color code represents the electrostatic potential in kcal mol⁻¹ according the scale chosen in ref. 88. (Right) Stacking interaction energies of TRP with the phenylalanine (PHE), tyrosin (TYR) and tryptophan (TRP) side-chains computed as detailed in ref. 88 on the basis of ab initio (top) and ML-predicted (bottom) ESP.