Hair Keratin Molecular Dynamics Models

The document discussed the use of molecular dynamics modelling to study keratin, a key component of hair, nails, and skin, at an atomic and molecular level. Despite the potential of this technique, few studies had been conducted due to the lack of full-length crystallographic structure models of keratin. The authors developed a computational model of a truncated hair protofibril consisting of 8 keratin chains, which successfully predicted increased peptide absorption by the hair shaft in response to alcohol-based formulations. This work highlighted the importance of molecular dynamics simulations in understanding keratin's physicochemical properties and their correlation with experimental data.