Soft Matter · 2023 · 11 citations · 63 references
Natural SciencesBiochemistryBiophysicsLipid BiochemistryMembrane BiophysicsMolecular BiophysicsBiological MembranesLipid Bilayer StructureLipid ChemistryMembrane DynamicsMembrane MechanicsMembrane TransportDiffusion Through Lipid MembranesLipid Bilayer DynamicsLipid MobilityLipid-water InteractionsMembrane Composition EffectsMembrane Lipid DynamicsMembrane Transport Kinetics
flip-flop. As alcohol chain length increased from C6 to C10 and longer, lipid flip-flop slowed by factors of 5.6 to 32.2. Intervesicular lipid exchange contrasted these results with only a slight cut-off at alcohol concentrations of 30 mol% but not 10 mol%. SAXS, MD simulations, and leakage assays revealed changes to key bilayer properties, such as bilayer thickness and fluidity, that correlate well with the effects on lipid flip-flop rates. Finally, we tie our results to a defect-mediated pathway for alcohol-induced lipid flip-flop.
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VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations
CHARMM-GUI<i>Membrane Builder</i>toward realistic biological membrane simulations
Emilia L. Wu, Xi Cheng, Sunhwan Jo et al. · Journal of Computational Chemistry · 2014 · 2.8K citations · Full text