In order to account for a possible dependence of results on the randomly created initial polymer starting conformations and positions of CUR molecules, we subsequently performed an additional replica of each system using another set of starting structures generated via packmol. Averaging the fraction of CUR molecules starting within the core in both replicas for each polymer type and drug loading respectively, similar amounts of drugs for A-pPrOzi-A, A*-pPrOzi-A* and A-pBuOx-A systems are located near the B blocks at the beginning of the simulations (~55% for every [10/2] loading and ~45% for every [10/6] loading). For these second replicas, the first equilibration phase up until 500 ns was performed analogously as described above. Then, for the following equilibration phase, systems were heated up to 385 K, simulated for 500 ns and cooled down to 300 K for a final 200 ns. Shorter time lengths were chosen based on the convergence of properties in the first replicas (see also Figure S2 and 5).