The first step of the new JOYCE3.0 parameterization procedure is to choose a number of potentially interacting non-bonded atoms, and assign a set of specific LJ parameters (namely QM@GAFF QM@OPLS QM@QMD-FF ε intra and σ intra ) for each of them. By looking at target IV's molecular structure, displayed in reports all non-bonded LJ parameters, whose values were assigned as illustrated in the Section S5.4 of the Supporting Information, together with additional details on the parameterization procedure. The latter was carried out for a total of 160 internal coordinates, phenyl-chain repulsion carboxyl-chain repulsion Pair (i j) σ intra i j 75 10.0 Table : QMD-FF parameters for non-bonded intramolecular interactions assigned to target IV atoms displayed in Figure .a; σ intra are in Å and ε intra in kJ/mol.