However, even with readily built structures, the simulation timescales currently accessible with supercomputers may not be sufficient for observing full interdigitation due to possibly existing kinetic factors. With regular lipids, the use of a multiscale approach similar to that utilized by Shamaprasad et al. (2022) to study stratum corneum lipids 58 could be a solution to obtain self-assembled structures below T m . However, this approach is impossible with MMG molecules as a result of loss of stereochemistry during coarse-graining. In addition, achieving a gel phase is particularly difficult with the CHARMM36 force field without considerable finite-size effect, and the phase behavior of lipid membranes at low temperatures has been shown to depend on the thermal history and the conditions they are prepared under. These limitations underline the need for further experimental validation to confirm the results on tail order parameters and tilting. Since membrane interdigitation involves a complex balance of forces, it should be acknowledged that other factors may also influence the interdigitation of MMG analogs. Nevertheless, the current study provides insight into the mechanisms which may explain the link between MMG stereochemistry and their tendency for interdigitation, because most of the differences between the MMG analogs persist through different membrane configurations. Furthermore, the clustering analysis used in the study underlines how differences in overall membrane properties do not necessarily reflect directly how the individual lipids behave; the differences may arise from different proportions of certain lipid behavior.