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

Ali Rasouli, Yousef Jamali, Emad Tajkhorshid, Omid Bavi, Hossein Nejat Pishkenari

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish (US)
Article number104386
JournalJournal of the Mechanical Behavior of Biomedical Materials
Volume117
DOIs
StatePublished - May 2021

Keywords

  • Area compressibility modulus
  • Area per lipid
  • DPhPC bilayers
  • Ether linkage
  • Molecular dynamics
  • Structural stability

ASJC Scopus subject areas

  • Biomaterials
  • Biomedical Engineering
  • Mechanics of Materials

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