Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United-Atom Force-Field

Ardeshir Goliaei, Edmond Y Lau, Upendra Adhikari, Eric Schwegler, Max L. Berkowitz

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

To study the interaction between poloxamer molecules and lipid bilayers using molecular dynamics simulation technique with the united-atom resolution, we augmented the GROMOS force-field to include poloxamers. We validated the force-field by calculating the radii of gyration of two poloxamers, P85 and P188, solvated in water and by considering the poloxamer density distributions at the air/water interface. The emphasis of our simulations was on the study of the interaction between poloxamers and lipid bilayer. At the water/lipid bilayer interface, we observed that both poloxamers studied, P85 and P188, behaved like surfactants: the hydrophilic blocks of poloxamers became adsorbed at the polar interface, while their hydrophobic block penetrated the interface into the aliphatic tail region of the lipid bilayer. We also observed that when P85 and P188 poloxamers interacted with damaged membranes that contained pores, the hydrophobic blocks of copolymers penetrated into the membrane in the vicinity of the pore and compressed the membrane. Due to this compression, water molecules were evacuated from the pore.

Original languageEnglish (US)
Pages (from-to)8631-8641
Number of pages11
JournalJournal of Physical Chemistry B
Volume120
Issue number33
DOIs
StatePublished - Aug 25 2016
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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