In the first part, the fragment molecules were converted into a coarse-grained representation. This was realized by applying the standard Martini bead assignment to the fragment molecules, for the non-bonded interactions. The Swarm-CG tool was used to determine the bonded interaction parameters. Each fragment was put into water boxes, and parametrized, using the trajectories of atomistic, isolated fragment molecules as a reference. From these simulations, the R g and the SASA were compared with those of the atomistic fragment molecules. Furthermore, the transfer free energies of the coarse-grained fragment molecules were calculated using free energy calculations and compared with the values determined by the COSMO-RS method. The R g and the SASA showed an overall good agreement with the reference, indicating a sufficient reproduction of the shape and size of the molecules. The transfer free energies showed a good reproduction for the hexadecane-water and the chloroform-water cases.