Think Beyond the Core: Computationally Decoding the Hydrophilic Corona of Drug-Loaded Polymer Micelles

Files containing the final structures with explicit solvent (water molecules) and the corresponding topology files, including all bonded and non-bonded parameters as well as partial charges. The provided structure files represent the final configurations extracted from the end of the production trajectories. M.V.K. acknowledges the support from the Research Council of Finland (Decision No. 359499), and M.K. thanks Foundation PS for financial support. The authors also thank CSC – IT Center for Science, Finland, for computational resources (Project numbers 2006027, 2001680, 462000998 and 462000354).