For the analysis of the MMG hydrophilic moiety (i.e., the glycerol moiety or the glycerol moiety and the hydrophilic regions of the mycolic acid), direct MMG-MMG and MMG-water hydrogen bonding were analyzed by defining a hydrogen bond to exist, if the donor and acceptor were within a 3.5 Å distance and the acceptor-donor-hydrogen angle was ≤30°. The number of hydrogen bonds per molecule was calculated by dividing the overall hydrogen bonds with the number of MMG molecules in the system. The tail-corrected hydrogen bond ACFs (Equation ) were also computed to assess the stability of the hydrogen bonds between and within MMG molecules. For the 2D headgroup-headgroup RDF calculations, the individual hydrophilic moiety (C1-C6, O1-O5) COMs were used as both the reference and selection. To assess the dynamics at the lipid-water interface, the ACF rot of the vector extending from the C1 to the C3 atoms of the glycerol moiety was determined (atom numbering in Figure ); Equation 2 was used.