Polydopamine and eumelanin molecular structures investigated with ab initio calculations
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چکیده
منابع مشابه
Polydopamine and eumelanin molecular structures investigated with ab initio calculations.
A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin. All probable early-polymerized 5,6-dihydroxyindole (DHI) oligomers, ranging from dimers to...
متن کاملPolydopamine and eumelanin molecular structures investigated with ab initio calculations† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04692d Click here for additional data file.
A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin. All probable early-polymerized 5,6-dihydroxyindole (DHI) oligomers, ranging from dimers to...
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2017
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c6sc04692d