Hair keratin molecular dynamics studies

Abstract

[Excerpt] The keratin is a key element of the hair, nails and skin in vertebrates. Understand the keratin features such its assembling in the mentioned structures, its interactions with some compounds or mechanical properties is of great interest in the fight against some diseases or in the development and optimization of cosmetic products. Although molecular dynamics (MD) simulations provides unique information at molecular level in a dynamic way, there are only a few studies using this technique on the study of keratin. This is likely the result of the nonexistence of full length keratin crystallographic model. In the few published works the authors had to design and build the computational keratin model to perform the simulations of interest. [...]