All simulations were performed using GROMACS 2022.01. A general equilibration protocol for each micelle can be described as follows: after initial energy minimization (5000 steps, steepest descent) 100 ps in a NVT ensemble were conducted at 300 K, applying the Velocity-rescale thermostat with separate coupling constants of 0.1 ps -1 for the polymers, as well as for drugs and solvent. The leapfrog integrator was used with 2 fs time steps. Particle-Mesh Ewald summation was applied for electrostatics (1.0 nm cutoff distance, 0.125 nm Fourier spacing). H-bonds were constrained using the LINCS algorithm. 100 ps in NPT ensemble were followed by applying the Parrinello-Rahman barostat with a coupling constant of 4.5e -5 bar -1 and a reference pressure of 1.0 bar. This NPT run was then continued for 10 ns, following a simulated annealing protocol to help overcome larger energetic barriers: the system was quickly heated up to 385 K within the first 800 ps and cooled down again to 300 K in the last 500 ps. Snapshots were written out every 10 ps. The hydrophilic A blocks, initialized in an extended conformation, rapidly condensed onto the hydrophobic core; this lead to a shrinkage of the micelle that allowed for a smaller simulation box to be used. The final snapshot was then stripped off from an excess of bulk water, by removing every water molecule whose oxygen atom was positioned more than 1.0 nm away from any polymer. Single CUR molecules and chloride ions in bulk water were removed as well. The structure was then resolvated in a cubic box and used for continuation of the simulation. This 10 ns-long equilibration protocol was repeated several times (up to a total of 60 ns) in order to successively reduce the initial box lengths of around 22 -28 nm down to 16 -18 nm. The simulation was then continued at 300 K up until 500 ns were simulated. In order to promote further equilibration, systems were heated up again to 385 K and simulated for an additional 1.5 µs at elevated temperature. The systems were then cooled down again to 300 K and simulated until a total of 2.5 µs were reached (Table ).