The LHA models were generated by the VSOMM2. For more information on the model construction, please refer to the original publication of the Modeler 17 . The input parameters, which were based on an experimentally determined composition of LHA and the final composition of the constructed systems, are shown in Table . All the systems were modeled at a pH value of 7. Calcium was used as counter Three compositions of LHA were considered, which were realized by using three different random seeds for the model construction. For each composition, different water contents were considered, which varied from 500 to 1500 water molecules per system, increasing gradually by 100 molecules. In total, this produced 33 model systems. The simulation parameters were the same as for the systems with isolated fragments in water, described in section 2.3.1. However, the NVT and NPT equilibrations, respectively, lasted 1 ns and the simulation time of each production run was set to 100 ns, where the final 50 ns were respectively used for evaluation.