Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/41720
Título: | Insights on the mechanical behavior of keratin fibrils |
Autor(es): | Antunes, José Egipto Ferreira Cruz, Célia F. Azóia, Nuno G. Cavaco-Paulo, Artur |
Palavras-chave: | Molecular dynamics Hair Keratin Pulling Young's Modulus |
Data: | Ago-2016 |
Editora: | Elsevier B.V. |
Revista: | International Journal of Biological Macromolecules |
Citação: | Antunes, Egipto; Cruz, Célia F.; Azoia, Nuno G.; Cavaco-Paulo, Artur, Insights on the mechanical behavior of keratin fibrils. International Journal of Biological Macromolecules, 89, 477-483, 2016 |
Resumo(s): | A computational molecular model of a truncated keratin protofibril (8 chains of hair keratin, PDB provided in Supplementary Material) was used, to run a series of steered molecular dynamics simulations obtaining strain-stress curves. These results were compared with experimental mechanical data on hair fibers. Our data demonstrate that the molecular dynamics simulations can model hair mechanical properties. Simulations done in vacuum showed a better agreement with experimental Young's Modulus (YM) values. The role of hydrogen bonds and the secondary structure of keratin on the mechanical properties was evaluated in detail. The incubation with a fragment of one surfactant protein, the SPD-2 peptide (QAAFSQ), showed the improvement of YM of the hair keratin either by simulations and experimental data. For the first, our research provides mechanistic insights on mechanical microscopic properties of keratin protofibrils through molecular dynamics simulations. |
Tipo: | Artigo |
Descrição: | Supplementary data associated with this article can be found,in the online version, at http://dx.doi.org/10.1016/j.ijbiomac.2016.05.018. |
URI: | https://hdl.handle.net/1822/41720 |
DOI: | 10.1016/j.ijbiomac.2016.05.018 |
ISSN: | 0141-8130 |
Versão da editora: | http://www.elsevier.com/locate/issn/01418130 |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: | CEB - Publicações em Revistas/Séries Internacionais / Publications in International Journals/Series |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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document_38959_1.pdf | 2,04 MB | Adobe PDF | Ver/Abrir |