Although the tail-corrected hydrogen bond ACFs are almost indistinguishable between MMG-1 and MMG-6, the decay profiles display differences between the systems. The initial decay of the hydrogen bond ACFs is overall fastest with the single bilayer system, indicating that the double bilayer configurations have more stable hydrogen bonds. Contrary to the other membrane configurations studied here, all MMG molecules are in contact with water in the single bilayer system. With order parameters and the tail tilt showing the most considerable differences in the single bilayer system (Figures and), we investigated if these properties could be linked to differences in headgroup hydration. Thus, we analyzed the number of hydrogen bonds formed by individual acceptor and donor groups (Table ). Only the non-interdigitated single bilayer configurations showed clear differences in this regard, with MMG-6 forming more hydrogen bonds with water through its O4 and O5-H groups. These atom groups are located in the lipid acid moiety, which displays a different 3D configuration than the lipid acid moiety of MMG-1. The RDF results show that the hydrophilic moiety COMs are, on average, at a similar distance from each other, and no clear difference in this regard was found between the MMG analogs (Figure ). As expected, the interdigitated systems have the main RDF peak at a greater distance in comparison to the case of the non-interdigitated systems. None of the systems exhibit clear headgroup order, contrary to experimental results indicating molecular superlattices with MMG-1 headgroups. 11 This result could either be due to: 1) the system being kinetically trapped, and at a metastable state or, 2) difficulties in modeling the subgel phase accurately with the chosen force field. The first hydration peaks of MMG-1 and MMG-6 are comparable in height and occur at similar distances in similar system configurations (Figure ). For the single bilayer system, the RDF curves differentiate slightly between MMG-1 and MMG-6 at the levels of the second and third hydration peaks. However, in the double bilayer and interdigitated systems, this difference vanishes due to the membranes' reduced hydration. Overall, the MMG-water RDFs reflect the hydrogen bonding results (Table ). The glycerol moiety vector's ACF rot s deviate slightly between the MMG stereoisomers. A sum of two exponential functions was found to fit all decay curves,