3 years ago

Molecular Dynamics Simulations of Ether- and Ester-Linked Phospholipids

Molecular Dynamics Simulations of Ether- and Ester-Linked Phospholipids
Dissimilarities in the bulk structure of bilayers composed of ether- vs ester- linked lipids are well-established; however, the atomistic interactions responsible for these differences are not well known. These differences are important in understanding of why archaea have a different bilayer composition than the other domains of life and why humans have larger concentrations of plasmalogens in specialized membranes? In this paper we simulate two lipid bilayers, the ester linked dipalmitoylphosphatidylcholine (DPPC) and the ether lined dihexadecylphosphatidylcholine (DHPC), to study these variations. The structural analysis of the bilayers reveals that DPPC is more compressible than DHPC. A closer examination of dipole potential shows DHPC, despite having a smaller dipole potential of the bilayer, has a higher potential barrier than DPPC at the surface. Analysis of water order and dynamics suggests DHPC has a more ordered, less mobile layer of water in the headgroup. These results seem to resolve the issue as to whether the decrease in permeability of DHPC is due to of differences in minimum area per lipid (A 0) or diffusion coefficient of water in the headgroup region (D head ) [1] since we have shown significant changes to the order and mobility of water in that region.

Publisher URL: www.sciencedirect.com/science

DOI: S0005273617302730

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