European Epidermal Barrier Research Network

European Epidermal Barrier Research Network

European Epidermal Barrier Research Network

European Epidermal Barrier Research Network

e2brn - Research Focus Picture
(1) The initial positions of the molecules are specified (the staring configuration) and the atoms assigned velocities that are consistent with the required temperature. (2) The force on each atom due to the other atoms in its neighbourhood is calculated. (3) From a knowledge of the forces, positions, and velocities, the set of positions of the atoms at some later time (typically 10-15 seconds) are calculated. The atoms are then displaced to their new positions. This process (the calculation of the forces and molecular displacements) is iterated millions of times to yield a trajectory of the dynamics of the molecules
e2brn - Research Focus Picture
Water pore formation in a tensionless DPPC bilayer induced by DMSO. Water molecules are shown in cyan, DMSO in brown, DPPC head group and glycerol backbone particles in blue, and hydrocarbon particles in light grey
(Notman, Noro, Malley & Anwar (2006), J. American Chemical Society, 128, 43, p 13982-13983)

Important Publications

  1. Notman, R., Anwar, J.
    Breaching the skin barrier - Insights from molecular simulation of model membranes
    02/2013 In: Advanced Drug Delivery Reviews. 65, 2, p. 237-250

  2. Iwai, I., Han, H., den Hollander, L., Svensson, S., Oefverstedt, L., Anwar, J., Brewer, J., Bloksgaard, M., Laloeuf, A., Nosek, D., Masich, S., Bagatolli, L.A., Skoglund, U., Norlen, L.
    The Human Skin Barrier Is Organized as Stacked Bilayers of Fully Extended Ceramides with Cholesterol Molecules Associated with the Ceramide Sphingoid Moiety
    09/2012 In: Journal of Investigative Dermatology. 132, 9, p. 2215-2225

  3. Gurtovenko, A.A., Anwar, J.
    Interaction of ethanol with biological membranes: the formation of non-bilayer structures within the membrane interior and their significance
    19/02/2009 In: Journal of Physical Chemistry B. 113, 7, p. 1983-1992

  4. Notman, R., Anwar, J., Briels, W.J., Noro, M.G., den Otter, W.K.
    Simulations of skin barrier function: free energies of hydrophobic and hydrophilic transmembrane pores in ceramide bilayers
    15/11/2008 In: Biophysical Journal. 95, 10, p. 4763-4771

  5. Gurtovenko, A.A., Onike, O.I., Anwar, J.
    Chemically induced phospholipid translocation across biological membranes
    2/09/2008 In: Langmuir. 24, 17, p. 9656-9660

  6. Gurtovenko, A.A., Anwar, J.
    Ion transport through chemically induced pores in protein-free phospholipid membranes
    29/11/2007 In: Journal of Physical Chemistry B. 111, 47, p. 13379-13382

  7. Notman, R., Noro, M.G., Anwar, J.
    Interaction of oleic acid with dipalmitoylphosphatidylcholine (DPPC) bilayers simulated by molecular dynamics
    8/11/2007 In: Journal of Physical Chemistry B. 111, 44, p. 12748-12755

  8. Gurtovenko, A.A., Anwar, J.
    Modulating the structure and properties of cell membranes: the molecular mechanism of action of dimethyl sulfoxide
    6/09/2007 In: Journal of Physical Chemistry B. 111, 35, p. 10453-10460

  9. Notman, R., den Otter, W.K., Noro, M.G., Briels, W.J., Anwar, J.
    The permeability enhancing mechanism of DMSO in ceramide Bilayers simulated by molecular dynamics
    09/2007 In: Biophysical Journal. 93, 6, p. 2056-2068

  10. Notman, R., Noro, M., O'Malley, B., Anwar, J.
    Molecular basis for dimethylsulfoxide (DMSO) action on lipid membranes
    1/11/2006 In: Journal of the American Chemical Society. 128, 43, p. 13982-13983

last update: 2018, May