title: Hydrophobic aggregation and collective absorption of dioxin into lipid membranes: insights from atomistic simulations.
abstract: Dioxins are a highly toxic class of chlorinated aromatic chemicals. They have been extensively studied, but several molecular-level details of their action are still missing. Here we present molecular dynamics simulations of their absorption and diffusion through cell membranes. We show that, due to their hydrophobic character, dioxins can quickly penetrate into a lipid membrane, both as single molecules and as aggregates. We find clear evidence for their ability to accumulate in cell membranes. Our free energy calculations indicate that subsequent transport into the cell is unlikely to be a simple diffusive process.
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica "G. Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy.
authors.forename: M
authors.initials: M
authors.lastname: Casalegno
authors.forename: G
authors.initials: G
authors.lastname: Raos
authors.forename: G
authors.initials: G
authors.lastname: Sello
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry; D065966:Absorption, Physicochemical; D002462:Cell Membrane / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D000072317:Polychlorinated Dibenzodioxins / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D000072317:Polychlorinated Dibenzodioxins; D014867:Water; D015060:1,2-Dipalmitoylphosphatidylcholine