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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 eume...
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| Publicado no: | Chem Sci |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5364519/ https://ncbi.nlm.nih.gov/pubmed/28451292 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6sc04692d |
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