For generating distance histograms, all monomers within 20 Å distance to each CUR molecule at the end of the simulations were selected and their distance towards different drug moieties calculated for the last 100 ns. In order to perform additional density analyses of different polymer moieties around drug molecules, first each CUR molecule was aligned to the same position, with respect to one of its phenols or its keto-enol functional group. This was performed on a 3 x 3 x 3 nm³ grid with 1 Å resolution. After this procedure, obtained occupancy values at each grid point around every CUR molecule in the system were added up and divided by the number of analyzed frames (last 250 ns) and drug molecules; as a result, the average number of polymer atoms of interest found at each grid element per frame around a single CUR moiety was obtained. For the visualization of hotspots, threshold values representing 65 % (core) or 50 % (shell) of the respective highest occupancy grid value of the density map were chosen.