Absorption of Phosphonium Cations and Dications into a Hydrated POPC Phospholipid Bilayer: A Computational Study.

ABSTRACT: Molecular dynamics (MD) based on an empirical force field is applied to investigate the effect of phosphonium cations ([P_6,6,6,6]⁺) and geminal dications ([DxC10]²⁺) inserted at T = 300 K into the hydration layer separating planar POPC phospholipid bilayers. Up to high concentration, nearly every added cation and dication becomes absorbed into the lipid phase. Absorption takes place during several microseconds and is virtually irreversible. The neutralizing counterions ([Cl]^-, in the present simulation) remain dissolved in water, giving origin to the charge separation and the strong electrostatic double layer at the water/lipid interface. Incorporation of cations and dications changes the properties of the lipid bilayer such as diffusion,

SUBMITTER: Pillai VVS 

PROVIDER: S-EPMC9207913 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature