Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control

R Micillo, L Panzella, M Iacomino, G Prampolini… - Scientific reports, 2017 - nature.com
Eumelanins, the chief photoprotective pigments in man and mammals, owe their black color
to an unusual broadband absorption spectrum whose origin is still a conundrum. Excitonic …

Unravelling the keto–enol tautomer dependent photochemistry and degradation pathways of the protonated UVA filter avobenzone

JA Berenbeim, NGK Wong, MCR Cockett… - The Journal of …, 2020 - ACS Publications
Avobenzone (AB) is a widely used UVA filter known to undergo irreversible
photodegradation. Here, we investigate the detailed pathways by which AB photodegrades …

Controlling ions and electrons in aqueous solution: an alternative point of view of the charge-transport behavior of eumelanin-inspired material

JV Paulin, MP Pereira, BA Bregadiolli… - Journal of Materials …, 2023 - pubs.rsc.org
The possibility of current injection and transport in eumelanin films, humans' most common
natural pigment, has fascinated physicists and materials scientists since the early'60s …

Free energy and stacking of eumelanin nanoaggregates

S Soltani, S Sowlati-Hashjin… - The Journal of …, 2022 - ACS Publications
Eumelanin, a member of the melanin family, is a black-brown insoluble pigment. It
possesses a broad range of properties such as antioxidation, free radical scavenging …

First-Principles Investigation of the Optical Properties of Eumelanin Protomolecules

R Cardia, N Dardenne, G Mula, E Pinna… - The Journal of …, 2023 - ACS Publications
Using first-principles calculations, we investigate the absorption spectra (in the near-
infrared, visible, and first UV range) of the two most probable eumelanin tetrameric …

Mapping the intrinsic absorption properties and photodegradation pathways of the protonated and deprotonated forms of the sunscreen oxybenzone

NGK Wong, JA Berenbeim, M Hawkridge… - Physical Chemistry …, 2019 - pubs.rsc.org
Sunscreens provide vital protection against the photodamaging effects of UV radiation,
however, many fundamental questions remain about the detailed mechanisms by which …

Hydroxylic, sulfur-containing and amidic amino acids in water solution: Atomic charges parameters for computational modeling using molecular dynamics simulation …

LBA Oliveira, WB Cardoso, G Colherinhas - Journal of Molecular Liquids, 2021 - Elsevier
In the present paper, we investigated the polarization effects on different amino acids (AAs)
structures, ie, Serine, Threonine, Cysteine, Methionine, Asparagine, and Glutamine. Initially …

Structural investigation of DHICA eumelanin using density functional theory and classical molecular dynamics simulations

S Soltani, S Sowlati-Hashjin, CG Tetsassi Feugmo… - Molecules, 2022 - mdpi.com
Eumelanin is an important pigment, for example, in skin, hair, eyes, and the inner ear. It is a
highly heterogeneous polymer with 5, 6-dihydroxyindole-2-carboxylic acid (DHICA) and 5, 6 …

Fullerene C60 spectroscopy in [BMIM][PF6] ionic liquid: Molecular dynamics study using polarization effects

WB Cardoso, G Colherinhas - Journal of Molecular Structure, 2022 - Elsevier
We employ molecular dynamics (MD) simulations to assess the electrical behavior of the
atomic charges of a fullerene immersed in an ionic liquid (and water). From solute-solvent …

Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water

LB Assis Oliveira, TL Fonseca, BJC Cabral… - The Journal of …, 2021 - pubs.aip.org
Employing a sequential quantum mechanical/molecular mechanical approach for polar
protic solvents, we study the absorption spectrum of eumelanin building blocks including …