2004/08/05 by Michael Patra, Patra, Michael, Emppu Salonen +13
Biochemistry, Genetics and Molecular Biology · Chemical Engineering · Physics and Astronomy · #FOS: Physical sciences #Lipid Membrane Structure and Behavior #Protein Structure and Dynamics #Soft Condensed Matter (cond-mat.soft) #Spectroscopy and Quantum Chemical Studies #Thermodynamic properties of mixtures #cond-mat.soft
paper · pdf · doi:10.48550/arxiv.cond-mat/0408122
arxiv created 2004/08/05 · openalex publication_date 2004/08/05 · arxiv updated 2009/12/01 · openalex created_date 2022/10/01 · openalex updated_date 2026/07/28
Extensive microscopic molecular dynamics simulations have been performed to\nstudy the effects of short-chain alcohols, methanol and ethanol, on two\ndifferent fully hydrated lipid bilayer systems in the fluid phase at 323 K. It\nis found that ethanol has a stronger effect on the structural properties of the\nmembranes. In particular, the bilayers become more fluid and permeable: Ethanol\nmolecules are able to penetrate through the membrane in typical time scales of\nabout 200 ns whereas for methanol that time scale is considerably longer, at\nleast of the order of microseconds. We find good agreement with NMR and\nmicropipette studies. We have also measured partitioning coefficients and the\nrate of crossing events for alcohols, i.e., typical time scale it takes for a\nmolecule to cross the lipid bilayer and to move from one leaflet to the other.\nFor structural properties, two-dimensional centre of mass radial-distribution\nfunctions indicate the possibility for quasi long-range order for\nethanol-ethanol correlations in contrast to liquid-like behaviour for all other\ncombinations.\n