{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["27(23)"],"submitter":["Soltani S"],"pubmed_abstract":["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 DHICA-eumelanin protomolecule consists of three building blocks, indole-2-carboxylic acid-5,6-quinone (ICAQ), DHICA and pyrrole-2,3,5-tricarboxylic acid (PTCA). Here, we focus on the self-assembly of DHICA-eumelanin using multi-microsecond molecular dynamics (MD) simulations at various concentrations in aqueous solutions. The molecule was first parameterized using density functional theory (DFT) calculations. Three types of systems were studied: (1) uncharged DHICA-eumelanin, (2) charged DHICA-eume"],"journal":["Molecules (Basel, Switzerland)"],"pagination":["8417"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9738096"],"repository":["biostudies-literature"],"pubmed_title":["Structural Investigation of DHICA Eumelanin Using Density Functional Theory and Classical Molecular Dynamics Simulations."],"pmcid":["PMC9738096"],"pubmed_authors":["Sowlati-Hashjin S","Karttunen M","Soltani S","Tetsassi Feugmo CG"],"additional_accession":[]},"is_claimable":false,"name":"Structural Investigation of DHICA Eumelanin Using Density Functional Theory and Classical Molecular Dynamics Simulations.","description":"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 DHICA-eumelanin protomolecule consists of three building blocks, indole-2-carboxylic acid-5,6-quinone (ICAQ), DHICA and pyrrole-2,3,5-tricarboxylic acid (PTCA). Here, we focus on the self-assembly of DHICA-eumelanin using multi-microsecond molecular dynamics (MD) simulations at various concentrations in aqueous solutions. The molecule was first parameterized using density functional theory (DFT) calculations. Three types of systems were studied: (1) uncharged DHICA-eumelanin, (2) charged DHICA-eume","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Dec","modification":"2025-04-20T03:35:57.153Z","creation":"2025-04-20T03:35:57.153Z"},"accession":"S-EPMC9738096","cross_references":{"pubmed":["36500509"],"doi":["10.3390/molecules27238417"]}}