Rasouli Ali, Jamali Yousef, Tajkhorshid Emad, Bavi Omid, Pishkenari Hossein Nejat
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.
School of Mathematical Sciences, Tarbiat Modares University, Tehran, Iran.
J Mech Behav Biomed Mater. 2021 May;117:104386. doi: 10.1016/j.jmbbm.2021.104386. Epub 2021 Feb 11.
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.
除了其生物学重要性外,二棕榈酰磷脂酰胆碱(DPhPC)脂质双层还广泛应用于液滴双层、整合膜蛋白研究、药物递送系统以及离子通道的膜片钳电生理学研究中,然而其力学性质尚未得到充分测量。在此,我们使用全原子分子动力学模拟研究了醚键对酯型和醚型DPhPC脂质双层力学性质的影响。使用各种计算框架估算了每个脂质的面积、厚度、固有横向压力分布、序参量和弹性模量,并与现有的实验值进行了比较。总体而言,两者之间观察到了良好的一致性。两种脂质双层的整体性质有很大差异,醚型双层比酯型双层更硬、有序性更低且更厚。此外,醚键降低了醚型脂质双层中每个脂质的面积。我们的计算框架和结果表明了醚修饰如何改变DPhPC双层的机械化学性质。