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 RDF calculations, the individual hydrophilic moiety (C1-C6, O1-O5) COMs were used as the reference. The average 2D RDFs with other hydrophilic moieties and 3D RDFs with water oxygen atoms were also calculated. 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.