作者
Andrew H Beaven, Clément Arnarez, Edward Lyman, WF Drew Bennett, Alexander J Sodt
发表日期
2021/2/11
期刊
The Journal of Physical Chemistry B
卷号
125
期号
7
页码范围
1815-1824
出版商
American Chemical Society
简介
The relative curvature energetics of two lipids are tested using thermodynamic integration (TI) on four topologically distinct lipid phases. Simulations use TI to switch between choline headgroup lipids (POPC; that prefers to be flat) and ethanolamine headgroup lipids (POPE; that prefer, for example, the inner monolayer of vesicles). The thermodynamical moving of the lipids between planar, inverse hexagonal (HII), cubic (QII; Pn3m space group), and vesicle topologies reveals differences in material parameters that were previously challenging to access. The methodology allows for predictions of two important lipid material properties: the difference in POPC/POPE monolayer intrinsic curvature (ΔJ0) and the difference in POPC/POPE monolayer Gaussian curvature modulus (Δκ̅m), both of which are connected to the energetics of topological variation. Analysis of the TI data indicates that, consistent with previous …
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