Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations

Human cell membranes consist of various lipids that are essential for their structure and function. It typically comprises phosphatidylcholine (POPC), phosphatidylethanolamine (POPE), phosphatidylserine (POPS), sphingomyelin (PSM), cholesterol (CHL). Several experimental computational techniques have been employed to characterize the composition human membranes, however, CHL enriched membrane is still not clearly understood through these techniques. Molecular dynamics simulation results illustrated biophysical properties heterogeneous based on lipid as well concentration lipids, exclusively PSM. Herein, we investigated structure-function relationships comparatively delineate effect heterogeneity different membranes. has observed significant fraction (i.e., ~33% in ternary, ~25% quaternary, ~16% senary type bilayers) combination with other introduced compactness, increased thickness membrane. The analysis mass density stated head group, phosphate, glycerol-ester presence or without PSM an underlying reason ordering. Results also revealed POPI POPS reasons adequate drop ordering chain, particularly POPE chain. self-interaction CHL, PSM, interaction POPC seem determine function Our findings provide a qualitative understanding physiological structures inspected this study would help select bilayer model mimic analyse membrane-associated phenomena.