title: Lipid-modified polyethylenimine-mediated DNA attraction evaluated by molecular dynamics simulations.
abstract: The effect of lipid modification on polyethylenimine (PEI)-mediated DNA attraction was studied by performing umbrella sampling molecular dynamics simulations that involved PEIs modified with three different types of lipids: oleic acid (OA), linoleic acid (LA), and caprylic acid (CA). The potential of mean force between two DNA molecules in the presence of these lipid-modified PEIs was calculated using the weighted histogram analysis method, and it predicted the stability and size of the DNA aggregate. When compared to native PEI, lipid modification was found to enhance the stability of DNA aggregation in the case of long lipids (LA and OA) but reduce the stability in the case of a short lipid (CA). In addition, LA-substituted PEI was shown to form stronger DNA aggregate than OA-substituted PEI, which correlates positively with previous experimental observations.
authors.affiliation: Department of Mechanical Engineering, University of Alberta , Edmonton, Alberta, Canada T6G 2G8.
authors.forename: Sampada
authors.initials: S
authors.lastname: Bagai
authors.forename: Chongbo
authors.initials: C
authors.lastname: Sun
authors.forename: Tian
authors.initials: T
authors.lastname: Tang
mesh_terms: D002210:Caprylates / Q000737:chemistry; D004247:DNA / Q000737:chemistry*; D019787:Linoleic Acid / Q000737:chemistry; D008055:Lipids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D019301:Oleic Acid / Q000737:chemistry; D011094:Polyethyleneimine / Q000737:chemistry*
chemical_list: D002210:Caprylates; D008055:Lipids; D019301:Oleic Acid; D011094:Polyethyleneimine; D004247:DNA; D019787:Linoleic Acid; C031492:octanoic acid