Curvature Energetics Determined by Alchemical Simulation on Four Topologically Distinct Lipid Phases.

ABSTRACT: 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 (H_II), cubic (Q_II; 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 cur

SUBMITTER: Beaven AH 

PROVIDER: S-EPMC9069320 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature