As a reference for the Swarm-CG reparametrization, the atomistic simulation setup from our previous study was used, where isolated atomistic fragments were solvated in water and simulated for 25 ns. The GROMOS force field version 54A7 was applied in the unitedatom representation, following the description of the VSOMM2 atomistic models. Moreover, the identical setup for the Swarm-CG parametrization was employed, encompassing the simulation of the coarse-grained fragments that were solvated in water. One difference to the parametrization from our previous study is that the angle force constants were restricted, as described above. For further computational details about the atomistic simulations and the Swarm-CG parametrization, please refer to Dettmann et al. , Section 2.3.1 and 2.3.3, respectively.