Hydrophobic aggregation and collective absorption of dioxin into lipid membranes: insights from atomistic simulations
Literature Information
M. Casalegno, G. Raos, G. Sello
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.
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Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![[3-Fluoro-4-(1-pyrrolidinylcarbonyl)phenyl]boronic acid structure [3-Fluoro-4-(1-pyrrolidinylcarbonyl)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/874/874289-09-5-e3d4.webp)
![N-[2,6-Di(9-anthryl)-4-oxido-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoromethanesulfonamide structure N-[2,6-Di(9-anthryl)-4-oxido-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoromethanesulfonamide structure](https://static.chemtradehub.com/structs/122/1227374-64-2-cdb5.webp)