MD simulation of a model Gram-positive bilayer membrane (60% PG, 35% lysyl-PG, 5% CL)

<strong>Composition</strong>: Model bilayer composition aimed at replicating the behavior of the Staphylococcus aureus membrane (See also Mohanan et al. Chem Sci 2020, 11, 4669: <strong>https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8159255/</strong>) Per leaflet we have 48 POPG (16:0 / 18:1; -1 net charge), 28 DPPGK (16:0 / 16:0; +1 net charge), 4 TOCL1 (18:1,18:1 / 18:1,18:1; -1 net charge), giving 60% PG, 35% lysyl-PG, 5% CL. Bilayer is symmetric. <strong>Technical details</strong>: OpenMM 7.5.1 CHARMM36m force field 6,712 TIP3P waters 150 mM KCl (64 K+, 16 Cl-) Temperature = 303.15 K Trajectory output every 100 ps Trajectory length = 500 ns ( = 5,000 frames) (Standard CHARMM-GUI relaxation protocol)