The chemotherapeutic molecule docetaxel (DTXL) was considered as a test drug, both in its free form or conjugated to other molecules, like oleic acid (OA) and PEG chains with two different degrees of polymerization (N = 10 and 25). The topologies for PEG and oleic moieties were readily available from the MARTINI website, whereas the models for the DTXL compound and its linkers were built following the MARTINI approach. As per the PLGA model, the choice of CG beads was based on the reproducibility at coarse-grained resolution of the experimental partition coefficient in octanol/water logPow (Figure ). In the case of linkers, bead types were assigned as to reflect the thermodynamic behavior of the chemical groups parametrized according to the MARTINI forcefield v2.2.