RDFs between carboxylate groups and calcium ions were calculated. As a reference, RDFs between these two compounds were also determined from the mapped atomistic systems. A better agreement was observed for the higher water content case. Regions with small distances were not reproduced by the coarse-grained model, due to the fixed size of the beads involved. The angles between the oxygen atoms of the carboxylate groups and the calcium ions were analyzed and plotted as distributions. This showed that the calcium ions formed different complexes with the LHA molecules. This is in agreement with the observations of a similar work by Galicia-Andrés et al. . Hydrogen bonds were analyzed for the atomistic models. This showed, among other results, an increased hydrogen bond lifetime for systems with a lower water content. For further investigations, the reference of the SASA could be replaced with one, calculated from simulations with an all-atom representation of the fragments. The overall correlation of the transfer free energy values with the reference could be improved by changing the choice of beads for each fragment. This could be particularly useful for the octanol-water case. Concerning the DBI approach, trajectories are required to generate a coarse-grained model.