Second, to construct coarse-grained models independently of atomistic MD simulations, equilibrium distances and angles were determined using the conformer search method, specifically the ETKDG approach . This approach has been used for the parametrization of Martini models in the work of Potter et al. , . For further information about the ETKDG approach, please refer to Section S2 of the Supporting Information. The main advantage of using this method is its ability to provide interaction parameters between different fragments much faster than performing MD simulations.