Could geometry considerations help take into account solute–solvent hydrogen bonding in continuum solvation models?

One of the problems in modelling solute–solvent interactions is the difficulty of incorporating the consideration of solute–solvent hydrogen bonding into continuum-type models. The Letter proposes an option utilizing geometry–character considerations to modify the cavity representing the solute, when solute–solvent hydrogen bonding is possible. The computed geometrical characteristics of adducts with explicit water molecules H-bonded to donor–acceptor sites of selected solute molecules suggest the possibility of utilizing these characteristics to design modifications of the solute-cavity contour in correspondence to H-bond donor–acceptor sites, so as to enable the inclusion of at least part of the hydrogen-bonding effects into the overall continuum-type description.