Hydrophobic aggregation and collective absorption of dioxin into lipid membranes : insights from atomistic simulations
Articolo
Data di Pubblicazione:
2015
Citazione:
Hydrophobic aggregation and collective absorption of dioxin into lipid membranes : insights from atomistic simulations / M. Casalegno, G. Raos, G. Sello. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - 17:4(2015), pp. 2344-2348. [10.1039/C4CP05466K]
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
molecular-dynamics simulation; dibenzo-P-dioxins; atom force-field; freee-energy; computer-simulation; organic liquids; bilayer; receptor; TCDD; permeation
Elenco autori:
M. Casalegno, G. Raos, G. Sello
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