Oden Institute for Computational Engineering and Sciences, Walker Department of Mechanical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States.
J Phys Chem B. 2022 Aug 25;126(33):6261-6270. doi: 10.1021/acs.jpcb.2c00896. Epub 2022 Aug 11.
Phospholipids are an important class of lipids that are widely used as model platforms for the study of biological processes and interactions. These lipids can form stable interfaces with solid substrates, such as graphene, and these interfaces have potential applications in biosensing and targeted drug delivery. In this paper, we perform molecular dynamics simulations of graphene-supported lipid monolayers to characterize the lipid properties of such interfaces. We observed substantial differences between the supported monolayer and free-standing bilayer in terms of the lipid properties, such as the tail order parameters, density profiles, diffusion rates, and so on. Furthermore, we studied these interfaces on sinusoidally deformed graphene substrates to understand the effect of curvature on the supported lipids. Here, we observed that the nature of the substrate curvature, that is, concave or convex, can locally affect the lipid/substrate adhesion strength and induce structural and dynamic changes in the adsorbed lipid monolayer. Together, these results help characterize the properties of lipid/graphene interfaces and provide insights into the substrate curvature effect on these interfaces, which can enable the tuning of lipid properties for various sensor devices and drug delivery applications.
磷脂是一类重要的脂质，广泛用作研究生物过程和相互作用的模型平台。这些脂质可以与固体基底（如石墨烯）形成稳定的界面，这些界面在生物传感和靶向药物输送中有潜在的应用。在本文中，我们对石墨烯支撑的脂质单层进行分子动力学模拟，以表征这种界面的脂质性质。我们观察到支撑单层和自由双层之间在脂质性质方面存在显著差异，例如尾部有序参数、密度分布、扩散率等。此外，我们还研究了正弦形变形石墨烯基底上的这些界面，以了解曲率对支撑脂质的影响。在这里，我们观察到基底曲率的性质（凹面或凸面）可以局部影响脂质/基底的粘附强度，并在吸附的脂质单层中诱导结构和动力学变化。总的来说，这些结果有助于表征脂质/石墨烯界面的性质，并深入了解曲率对这些界面的影响，这可以为各种传感器设备和药物输送应用中调节脂质性质提供依据。
