Structural Investigation of DHICA Eumelanin Using Density Functional Theory and Classical Molecular Dynamics Simulations

Structural Investigation of DHICA Eumelanin Using Density Functional Theory and Classical Molecular Dynamics Simulations

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-dihydroxyindole (DHI) building blocks, of which DHICA is reported as the more abundant in natural eumelanin. The DHI...

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Bibliographic Details
Main Authors: Sepideh Soltani, Shahin Sowlati-Hashjin, Conrard Giresse Tetsassi Feugmo, Mikko Karttunen
Format: Article
Language:English
Published: MDPI AG 2022-12-01
Series:Molecules
Subjects:
eumelanin
5,6-dihydroxyindole-2-carboxylic acid (DHICA)
Molecular Dynamics (MD) simulations
density functional theory (DFT)
Online Access:https://www.mdpi.com/1420-3049/27/23/8417

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