Keratin fibres are an important structural component of cells, such as found in skin and nails, that form a cytoskeleton network which gives these cells an elastic response and flexibility¹. Synthetic keratin films could give inspiration for novel biomaterials where flexibility or shock absorbance could be advantageous. The keratin fibre consists of a hierarchical assembly, starting with the lowest sub-unit; the keratin dimer². While some macro-scale measurements are possible on keratin films and some in vivo fibres, it is very challenging experimentally to isolate and measure the physical properties of an intact dimer, without these denaturing or recombining into the full filament structure.

We have recently obtained full atomistic structures of the K1/K10 keratin dimer³ and are using these as a platform for gaining new insights into the mechanical properties of the fibre⁴. We perform molecular simulations of the keratin dimer in its native solvent environment as found in skin – i.e. in the presence of natural moisturizing factors. By changing the environment we investigate the impact on dimer mechanical properties. The aim of these simulations is to optimize mechanical parameters to be incorporated into a mesoscale model of the keratin fibre in which properties can be efficiently predicted.