Combined with implicit solvent models , DFT has significantly expanded its applicability to biologically and technologically important systems. Still, such approaches become imprac-tical for large systems requiring numerous potential evaluations, as in molecular dynamics (MD) simulations. In such cases, interatomic interactions are typically described using empirical molecular mechanics (MM) potentials, where non-bonded interactions are represented by Coulombic terms for electrostatics and Lennard-Jones (LJ) potentials for van der Waals forces. While polarizable force fields offer improved descriptions , simpler point charges and LJ potentials still remain the standard in MD simulations, whose quality can be improved by reparameterizing them against quantum mechanical (QM) energy databases .