Ali Rasouli, Yousef Jamali, Emad Tajkhorshid, Omid Bavi, and Hossein Nejat
Pishkenari.
Mechanical properties of ester- and ether-DPhPC bilayers: a
molecular dynamics study.
Journal of the Mechanical Behavior of Biomedical Materials,
117:104386, 2021.
(PMC: PMC8009841)
RASO2021-ET
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.
