The project aims at simulating drug diffusion through a model of the
human skin barrier, as well as its formation.
During the last proposal period the permeability of water, ethanol,
DMSO, benzene, testosterone, naproxen, codeine and nicotine through the
the atomic model were calculated and compared with reference data. The
obtained results have been compiled into two manuscripts, one for the
atomic model and one for the permeability calculations, which both have
been submitted for publication.
Coarse-grained molecular dynamics simulations have been utilized
together with reference cryo-EM images from human skin in order to
understand early steps in the formation of the human skin barrier, and
the results have been published in two separate publications.
In the next step, permeability simulations containing permeation
enhancing compounds in the lipid matrix system will be studied, in order
to understand their effect on the permeability coefficient. Furthermore,
simulations in order to understand the intermediate steps in the skin
barrier formation will be performed.