In-silico Skin Model: A Tool for Virtual Testing of Formulations

The human skin is the largest organ in the body which interacts with the environment and protects the body from excessive water loss, attacks by pathogens or abrasion from outside. Both cosmetic and pharma industries quite often have contrasting needs, that is, cosmetic industry desires that the lotion/prescription applied should not penetrate through the skin, whereas, in pharmaceutical industry reverse is true. Since the enforcement of recent regulation which prohibits use of animal or animal derived substances for the development and testing of consumer, cosmetic and pharmaceutical ingredients (European Union (EU) regulation 76/768/EEC, Feb. 2003), there has been intensive research towards understanding the skin barrier functions. Molecular simulation offers a convenient way to yield important physical insight at molecular level resolution which when coupled with appropriate experiments can lead to design and development of in-silico skin model for the virtual testing of formulations. However, the overwhelming heterogeneity in the chemical composition coupled with the lack of consensus with regard to the organization of the skin lipids pose equal challenges to both simulations and experiments so far. The heterogeneity, complexity and scale associated with these simulations make it an ideal candidate to leverage HPC paradigm.