Interestingly, the number of H-bonded and water-bridged A-A pairs are mostly identical to their values before the second equilibration at 385 K (Figure ). These bridging interactions could possibly resemble energetically favorable hydration patterns that are thus established very quickly again after cooling down. Such bridges represent a considerable quantity of A-water H-bonds and are most commonly found for A-pPrOzi-A (Figure ), which also shows the highest corona hydration overall (Figure ). As conducting equilibrations of larger systems with high degrees of freedom at elevated temperatures is a well-established method to escape possible metastable states (first simulations on such micelles applied a temperature of 333 K ), the reduction in solvent within the core after exposure to elevated temperatures could indicate that the initial placement by packmol, leaving approximately 33 % space within the core available for solvent molecules, partly lead to an artificially high solvation in the beginning of the simulations; this effect was especially pronounced for the case of A*-pPrOzi-A*- K and the final subsequent period at 300 K (Figure ). While we cannot rule out the possibility of such phenomena occurring (potentially also contributing to an impairment of loading capacity of hydrophobic drugs), we would like to note that the micelle water content within the core after additional equilibration (~ 10 %) is within a similar range to what was reported recently for all-atom simulations of unloaded, triblock copolymer-based Pluronic L64 micelles (10 -18 %, also pre-assembled via packmol). To investigate overall CUR mobility in the micelles, we analyzed the differences in distances of CUR molecules from the center of the micelle between the start and the end of the simulations. Values of up to 6 nm are recorded in single instances (Figure ), suggesting that the conducted protocol is able to capture possible movements of drug molecules across the amphiphilic structure, though a large fraction of the cargo remained rather rigid after initial compaction of the micelle and entanglement between the polymer chains (mostly values below 1 nm are recorded). Inspecting the standard deviations of each of these distances indicates that drug molecules within the outer parts of the micelle show the largest movement along the radial axis (Figure ). In accordance with the highest experimental LC, A-pPrOzi-A systems show a larger quantity of CUR molecules within the core (Figure and 6B), which, despite slightly larger Rg values of micelles (Figure ), show reduced distances to the micelle center (Figure ). In accordance with drug loadings within the core, standard deviations for molecule distances are also, marginally but significantly, smaller (Figure ).