Regarding MM methods, the results for AMBER were obtained using Openbabel for molecular format conversion. The parametrization with AmberTools and GAFF2 11 required manual assignment and adjustment of bonds for more complex cases, such as ring interactions, as well as modification of the self-consistent loop limits for the F2I1 dimer. The CHARMM36 calculations were conducted using GROMACS following a CGenFF2 82 parametrization. For these calculations, manual inclusion of the dihedral angles for the flexible side chains, such as the 'C-C-N' type, was necessary. An example is the L4B1 dimer, which was assumed to exhibit relatively low flexibility due to the nature of its bonds and chemical environment. A list of the E int storage details is available in Table of the SI.