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Ulf Rørbæk Pedersen (RUC) Supervisors Dorthe Posselt (RUC) Peter Westh (RUC) Güenter Peters (DTU)

Ulf Rørbæk Pedersen (RUC) Supervisors Dorthe Posselt (RUC) Peter Westh (RUC) Güenter Peters (DTU). The Structure of Phosphor Lipid Membranes Embedded with n-Alcohols Investigated by SAXS and MD-Simulations. Introduction. Method: Small angle x-ray scattering (SAXS)

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Ulf Rørbæk Pedersen (RUC) Supervisors Dorthe Posselt (RUC) Peter Westh (RUC) Güenter Peters (DTU)

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  1. Ulf Rørbæk Pedersen (RUC) Supervisors Dorthe Posselt (RUC) Peter Westh (RUC) Güenter Peters (DTU) The Structure of Phosphor Lipid Membranes Embedded with n-Alcohols Investigated by SAXS and MD-Simulations

  2. Introduction Method: • Small angle x-ray scattering (SAXS) • Molecular Dynamics Simulations (MD-simulations) System: DMPC/hexanol (MD-simulations) and similar systems (SAXS)

  3. SAXS Model Smearing from line shaped beam in Kratky camera ( ) q = |kin - kout|

  4. SAXS data DMPC DMPC/hexanol elektron dencity [a.u.] DMPC/hexanol DMPC

  5. SAXS data

  6. Molecular Dynamic Simulations Program: NAMD Force Field: CHARMM27 with modified charges in headgroup , RHF 6-31G*. TIP3 water Constant NPT, P=1 atm (Nosé-Hoover Langevin piston) Periodic boundary conditions Full electrostatics (Particle Mesh Ewald) Time step: 1 fs (velocity Verlet integration method)

  7. Membrane area A=59.6 Ų (30˚C)

  8. Density profile

  9. Voronoi Volumes mean voronoi volume [ų] number carbon in acyl chain VDMPC=1101 ų

  10. Order parameter carbon number in acyl chain

  11. Flip-flop event Dt = 0.4 ns

  12. Summary Alcohol molecules intercalate with the hydroxy group in the hydrophilic part and the acyl chain parallel to the fatty acids n-hexanol in a membrane introduces • a reduction of the thickness (SAXS) • a condensations of the area (MD) • a softer membrane (MD) • more free volume in inner part of membrane (MD) • more order in outer part of membrane (MD) • less order in inner part of membrane (MD)

  13. Perspectives • How can we modify the properties of a membrane by doping? • Permeability • Concentration dependence • The dependence of alcohol length • Other doping molecules (cholesterol, other anesthesia) • MD-Pulling experiment

  14. Equations

  15. SAXS of MLV

  16. Distribution of Voronoi Volumes

  17. Density profile

  18. Literature

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