Molecular Decomposition of the Area Compressibility Modulus of Lipid Membranes

RESUMO

The area compressibility modulus is a key descriptor of lipid membrane mechanics, but the molecular interactions that determine this elasticity are not evident from the total modulus alone. Here, molecular dynamics simulations of a POPC bilayer described by the coarse-grained Martini 3 force field were combined with virial stress analysis to decompose the area compressibility modulus into contributions from molecular groups and their interactions. Partial lateral tensions were evaluated as functions of membrane area strain, and their derivatives at the equilibrium state were used to obtain the corresponding contributions to the area compressibility modulus. Hydrocarbon chains provided the dominant positive contribution, accounting for approximately 70% of the total modulus, whereas water-lipid interactions contributed approximately 30%, predominantly through water-headgroup interactions. Within the bilayer, the headgroup and headgroup-chain contributions were of similar magnitude but opposite in sign and nearly canceled. Direct intermonolayer interactions contributed only about 3% of the bilayer-only modulus, indicating an almost additive elastic response of the two monolayers. The hierarchy of elastic contributions differed markedly from that of equilibrium partial tensions, showing that interactions responsible for static stress balance are not necessarily those governing membrane stiffness. This decomposition provides a microscopic interpretation of lipid bilayer area elasticity.