Molecular Modelling of Membranes and Vesicles

    Biological and biomimetic membranes consist of bilayers of lipids and other amphiphilic molecules. The self-assembly of these bilayers can be studied by computer simulations such as Molecular Dynamics [1] or Dissipative Particle Dynamics [2]. The simulation of small membrane patches in the nanometer regime provides estimates for their bending rigidity, which determines the membrane behavior in the micrometer regime. [3] The bending rigidity of multi-component membranes is a nonmonotonic function of membrane composition. [4] [5] Molecular modelling and computer simulations have also provided new insight into the process of membrane fusion. [6] [7]

  • A. Grafmüller, R. Lipowsky, and V. Knecht
    Effect of tension and curvature on the chemical potential of lipids in lipid aggregates.
     Phys. Chem. Chem. Phys. 15, 876-881 (2013)

  • B. Klasczyk, S. Panzner, R. Lipowsky, and V. Knecht
    Fusion-Relevant Changes in Lipid Shape of Hydrated Cholesterol Hemisuccinate Induced by pH and Counterion Species.
     J. Phys. Chem. B 114, 14941-14946 (2010).

  • Y.G. Smirnova, S.J. Marrink, R. Lipowsky, and V. Knecht
    Solvent-Exposed Tails as Prestalk Transition States for Membrane Fusion at Low Hydration.
     JACS 132, 6710-6718 (2010).

  • A. Grafmüller, J. Shillcock and R. Lipowsky
    The fusion of membranes and vesicles: Pathway and energy barriers from Dissipative Particle Dynamics.
     The fusion of membranes and vesicles ... - Supporting Information.
     Biophys. J. 96, 2658-2675 (2009).

  • L. Gao, R. Lipowsky, and J. C. Shillcock
    Tension-induced vesicle fusion: Pathways and pore dynamics.
     Soft Matter 4, 1208-1214 (2008).

  • A. Grafmüller, J. Shillcock and R. Lipowsky
    Pathway of Membrane Fusion with Two Tension-Dependent Energy Barriers
     Pathway of Membrane Fusion ... - Appendices.
    Phys. Rev. Lett. 98, 218101 (2007).

  • J. Shillcock and R. Lipowsky
    Visualizing soft matter: Mesoscopic simulations of membranes, vesicles, and nanoparticles.
     Biophys. Rev. Lett. 2, 33 - 55 (2007).

  • L. Gao, J. Shillcock and R. Lipowsky
    Improved dissipative particle dynamics simulations of lipid bilayers.
     Improved dissipative particle dynamics simulations ... - Color figures.
     J. Chem. Phys. 126, 015101 (2007).

  • G. Illya, R. Lipowsky and J. Shillcock
    Two-component membrane material properties and domain formation from dissipative particle dynamics.
    Two-component membrane material properties ... - Color figures.
     J. Chem. Phys. 125, 114710 (2006).

  • J.C. Shillcock and R. Lipowsky
    The computational route from bilayer membranes to vesicles fusion.
    J. Phys.: Condens. Matter 18, S1191 - S1219 (2006).

  • V. Ortiz, S.O. Nielsen, D.E. Discher, M.L. Klein, R. Lipowsky and J. Shillcock
    Dissipative Particle Dynamics Simulations of Polymersomes.
    J. Phys. Chem. B 109, 17708 - 17714 (2005).

  • R. Lipowsky, M. Brinkmann, R. Dimova, C. Haluska, J. Kierfeld and J. Shillcock
    Wetting, budding, and fusion - morphological transitions of soft surfaces.
    J. Phys.: Condens. Matter 17, S2885 - S2902 (2005).

  • G. Illya, R. Lipowsky and J.C. Shillcock
    Effect of chain length and asymmetry on material properties of bilayer membranes.
     J. Chem. Phys. 122, 1 (2005).

  • J.C. Shillcock and R. Lipowsky
    Tension-induced fusion of bilayer membranes and vesicles.
     Tension-induced fusion ... - Supplementary Information.
     Nature Materials 4, 225-228, (2005).

  • A. Imparato, J.C. Shillcock and R. Lipowsky
    Shape fluctuations and elastic properties of two-component bilayer membranes.
    Europhys. Lett. 69, 650-656 (2005).

  • R. Lipowsky
    Biomimetic Membrane Modelling: Pictures from the twilight zone
     Nature Materials 3, 589-591, (2004).

  • A. Imparato, J.C. Shillcock and R. Lipowsky
    Lateral and transverse diffusion in two-component bilayer membranes.
    Eur. Phys. J. E 11, 21-28 (2003).

  • J. C. Shillcock and R. Lipowsky
    Equilibrium structure and lateral stress distribution of amphiphilic bilayers
    from dissipative particle dynamics simulations.
    J. Chem. Phys. 117, 5048-5061 (2002).

  • R. Lipowsky.
    Self-organization of membranes - From molecules to microstructures.
    Europhysics News, May/June, 76-77 (1999).

  • R. Goetz, G. Gompper, and R. Lipowsky.
    Mobilitiy and elasticity of self-assembled membranes.
    Phys. Rev. Lett. 82, 221-224 (1999).

  • R. Goetz and R. Lipowsky.
    Computer simulations of bilayer membranes: Self-assembly and interfacial tension.
    J. Chem. Phys. 108, 7397-7409 (1998).