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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Detalles Bibliográficos
Autores principales: Chen, Chun-Teh, Martin-Martinez, Francisco J., Jung, Gang Seob, Buehler, Markus J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5364519/
https://www.ncbi.nlm.nih.gov/pubmed/28451292
http://dx.doi.org/10.1039/c6sc04692d

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5364519/
https://www.ncbi.nlm.nih.gov/pubmed/28451292
http://dx.doi.org/10.1039/c6sc04692d

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