title: Molecular dynamics simulation study of the interaction of cationic biocides with lipid bilayers: aggregation effects and bilayer damage.
abstract: A novel class of phenylene ethynylene polyelectrolyte oligomers (OPEs) has been found to be effective biocidal agents against a variety of pathogens. The mechanism of attack is not yet fully understood. Recent studies have shown that OPEs cause catastrophic damage to large unilamellar vesicles. This study uses classical molecular dynamics (MD) simulations to understand how OPEs interact with model lipid bilayers. All-atom molecular dynamics simulations show that aggregates of OPEs inserted into the membrane cause significant structural damage and create a channel, or pore, that allows significant leakage of water through the membrane on the 0.1 μs time scale.
authors.affiliation: The Nanoscience and Microsystems Program, University of New Mexico, Albuquerque, New Mexico 87131, United States.
authors.forename: Eric H
authors.initials: EH
authors.lastname: Hill
authors.forename: Kelly
authors.initials: K
authors.lastname: Stratton
authors.forename: David G
authors.initials: DG
authors.lastname: Whitten
authors.forename: Deborah G
authors.initials: DG
authors.lastname: Evans
mesh_terms: D002412:Cations / Q000737:chemistry; D004202:Disinfectants / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation
chemical_list: D002412:Cations; D004202:Disinfectants; D008051:Lipid Bilayers