This system has been previously taken as a reference for studying the influence of the axle length on the rate of shuttling in neutral and dicationic molecular shuttles. Furthermore, kinetic shuttling experiments have been conducted providing rate measurements that can be compared to computational results. As a first step, we built an all-atom (AA) model for 1 (Fig. ). This was parametrized according to the General Amber Force Field (GAFF) -complete details on the AA models used herein and on their parametrization are provided in the Methods section and in the Supplementary Information (SI). The 1 AA model was then immersed in a periodic simulation box filled with explicit acetonitrile (ACN) solvent molecules (the same solvent used in the experiments of Ref.25 ) and neutralizing PF - 6 counterions. The system was then equilibrated via a preliminary MD simulation (details on the simulations conducted herein are provided in the Methods section and the SI).