Structure prediction from spectra amidst dynamical heterogeneity in melanin

Abstract

Melanin is a biopolymer pigment that plays a central role in skin photoprotection. Its extensive chemical and dynamical heterogeneity imparts this property through a broad featureless ultraviolet/visible absorption spectrum. Conventionally, the rational design of synthetic photoprotective pigments revolves around establishing the structure-spectra correlation and developing biomimetic materials with desired optical properties. This approach fails to explain the mechanistic details of melanin's absorption spectrum because it arises from an ensemble of structures rather than a local minimum on the potential energy surface. Here, we propose an inverse design approach to elucidate the contributions of dominant chromophoric units in various wavelength domains of the melanin spectrum.