NMR-NOE and MD simulation study on phospholipid membranes: dependence on membrane diameter and multiple time scale dynamics.

摘要: Motional correlation times between the hydrophilic and hydrophobic terminal groups in lipid membranes are studied over a wide range of curvatures using solution-state 1H NMR-nuclear Overhauser effect (NOE) molecular dynamics (MD) simulation. To enable NMR-NOE measurements for large vesicles, transient NOE method is combined with spin–echo method, successfully applied to micelle 1-palmitoyl-lysophosphatidylcholine (PaLPC) diameter 5 nm vesicles dipalmitoylphosphatidylcholine (DPPC) diameters ranging from 30 800 nm. It found that intensity increases up ∼100 nm, model membrane considered planar on level beyond While methyl absent micelle, its comparable neighboring group larger diameters. The origin signals distant sites analyzed by MD simul...