Computational Approaches to the Study of Melanogenesis

Melanins are the most prominent pigments in mammals, accounting for most of the colorations of human skin, hair and eyes, and are the primary determinants of racial pigmentation. In order to address unresolved mechanistic issues in the field of melanogenesis, we have complemented state-of-the-art data obtained by experimentalists (synthesis of precursors, isolation and characterization of oligomeric intermediates, biomimetic oxidations, pulse radiolysis experiments, isotope labeling techniques, kinetic measurements, etc.), with extensive computational explorations, mostly carried out at the DFT and TDDFT level. This integrated approach has allowed us to shed light on some hitherto unrecognized aspects of the mechanistic pathways leading to pigment formation.