Mechanical properties of ester- and ether-DPhPC bilayers: A molecular dynamics study.


Rasouli A(1), Jamali Y(2), Tajkhorshid E(1), Bavi O(3), Pishkenari HN(4).
Author information:
(1)NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, Department of Biochemistry, And Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL, USA.
(2)School of Mathematical Sciences, Tarbiat Modares University, Tehran, Iran.
(3)Department of Mechanical and Aerospace Engineering, Shiraz University of Technology, Shiraz, Iran. Electronic address: [Email]
(4)Department of Mechanical Engineering, Sharif University of Technology, Tehran, Iran. Electronic address: [Email]


In addition to its biological importance, DPhPC lipid bilayers are widely used in droplet bilayers, study of integral membrane proteins, drug delivery systems as well as patch-clamp electrophysiology of ion channels, yet their mechanical properties are not fully measured. Herein, we examined the effect of the ether linkage on the mechanical properties of ester- and ether-DPhPC lipid bilayers using all-atom molecular dynamics simulation. The values of area per lipid, thickness, intrinsic lateral pressure profile, order parameter, and elasticity moduli were estimated using various computational frameworks and were compared with available experimental values. Overall, a good agreement was observed between the two. The global properties of the two lipid bilayers are vastly different, with ether bilayer being stiffer, less ordered, and thicker than ester bilayer. Moreover, ether linkage decreased the area per lipid in the ether lipid bilayer. Our computational framework and output demonstrate how ether modification changes the mechano-chemical properties of DPhPC bilayers.