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• W2912882174 abstract "Abstract Melanin is a black-brown pigment with varied functions found widely distributed in living bodies across the globe. The exact molecular structure is still debatable/undefined and is considered to be formed by polymerization of 5,6-dihydroxyindole (DHI), 5,6- dihydroxyindole carboxylic acid (DHICA) and their quinonoid products. For eumelanin, an oligomeric view is proposed in this article where the protomolecules are in stacked conformation and comprises of the hydroxyindole/quinoneindole units. Molecular dynamics simulation analyses were performed on different homo- and heteromeric systems/ensembles of the monomeric units that revealed their tendency towards aggregation/(near) stacking through intermolecular interactions. It was observed that systems exhibiting such interactions produce UV–visible spectra different from that of a single monomeric unit. Due to aggregation/(near) stacking, the DHICA systems were observed to have maximum UV–visible absorption in the shorter wavelength region (200–500 nm) and the DOICA (5,6-quinoneindole carboxylic acid) systems in the longer wavelength region (500–800 nm). The heteromolecular systems with such interactions produced significantly altered (broadened) UV–visible spectra with relatively greater absorption in the higher energy region. The study may provide an insight on the broad UV–visible spectrum and insoluble nature of melanin depending on their aggregated/(near) stacked supramolecular structure." @default.
• W2912882174 created "2019-02-21" @default.
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• W2912882174 date "2019-03-01" @default.
• W2912882174 modified "2023-10-16" @default.
• W2912882174 title "Intermolecular association of some selected melanin monomers and their optical absorption" @default.
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• W2912882174 doi "https://doi.org/10.1016/j.comptc.2019.02.001" @default.
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