Organic bioelectronic devices feature conducting polymers and polyelectrolytes able to translate ionic signals into electrical current. Their capability to bridge the signaling gap with cells and biological media makes these mixed conductors ideal for implantables, diagnostics or biosensing applications.<br/>The research on suitable materials for mixed conduction has so far prioritized the use of existing conducting polymers to make them more hydrophilic. On the other hand, natural materials that are intrinsically water- and biocompatible represent a valuable alternative to currently available mixed conductors. Eumelanin (the black pigment in our skin and hair) is a protonic and electronic conductor, and thus a promising material for bioelectronics. However, the lack of structural information on eumelanin due to its low solubility and its chemical/structural disorder have thus far limited a full elucidation of its electronic and protonic conduction, as well as its application in bioelectronic or energy storage devices.<br/>Here we present a comprehensive structure-property model of novel eumelanin-inspired polymers obtained by integrating experimental reactivity and spectroscopic data with electronic structure calculations and molecular dynamics simulations. After studying the electronic structure of single chains with DFT calculations, we carry out a molecular dynamics study of oligomers and their fiber-like aggregates. We characterize and compare their packing, conformational disorder, inter- and intra-chain interactions, mechanical properties and proton transport properties. In the absence of a complete experimental characterisation of eumelanin and related polymers, our predictions offer key fundamental insight on the properties of a promising class of bioinspired/biocompatible materials.

Computational design of eumelanin-inspired materials for bioelectronics

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