Study of the effect of Na+ and Ca2+ ion concentration on the structure of an asymmetric DPPC/DPPC + DPPS lipid bilayer by molecular dynamics simulation.

A molecular dynamics simulation study of the steady and dynamic properties of an asymmetric phospholipid bilayer was carried out in the presence of sodium or calcium ions. The asymmetric lipid bilayer was seen to resemble a cellular membrane of an eukaryotic cell, which was modeled by dipalmitoylphosphatidylcholine (DPPC) and dipalmitoylphosphatidylserine (DPPS), placing the DPPS in one of the two leaflets of the lipid bilayer. From a numerical analysis of the simulated trajectories, information was obtained with atomic resolution for both membrane leaflet concerning the effect of bilayer asymmetry on different properties of the lipid/water interface, such as the translational diffusion coefficient and rotational relaxation time of the water molecules, lipid hydration, and residence time of water around different lipid atoms. In addition, information related to lipid conformation, and lipid-lipid interactions was also analyzed.