Abstract
Lipid membranes are highly dynamic structures involved in various cell biological processes which are regulated by a large number of proteins. Computer simulations can provide a dynamic picture with atomistic details of membrane behavior and its interactions with macromolecules. Here we use molecular modeling at two levels of resolution, united-atom and coarse-grained, to investigate the lipid–lipid interactions within the model bilayers composed of charged PI(4,5)P2 and neutral DPPC lipids. The united-atom representation allows us to simulate two lipid bilayers containing different numbers of charged lipid molecules. To characterize these systems we compared the area and volume per lipid, bilayer thickness, deuterium order parameter and lateral diffusion coefficients. The united-atom results indicate that the increase of PI(4,5)P2 lipids in the membrane leads to the higher ordering of neutral lipids. Bilayer properties calculated from the coarse-grained simulation were in good agreement with the united-atom results.
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