Structural behavior of amphiphilic polyion complexes interacting with saturated lipid membranes investigated by coarse-grained molecular dynamic simulations.

ABSTRACT: Neutral polyelectrolyte complexes (PECs) made from an amphiphilic multiblock copolymer of type (A _n B _n ) _m and an oppositely charged polyion and interacting with a dipalmitoylphosphatidylcholine (DPPC) lipid membrane have been examined employing a coarse-grained model with implicit solvent and molecular dynamics simulations. One systematically explored the influence of the size of the hydrophobic block B and of the number of these blocks per chain on the PEC tendency to adhere to the membrane surface and to intercalate into the membrane core. Simulation results showed that PECs bound irreversibly to the lipid bilayer without polyion unwinding from the complex and the adsorbed conformation was strongly affected by the size of the hydrop

SUBMITTER: Angelescu DG 

PROVIDER: S-EPMC9057367 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature