Insights on the mechanical behavior of keratin fibrils

Detalhes bibliográficos
Autor(a) principal: Antunes, José Egipto Ferreira
Data de Publicação: 2016
Outros Autores: Cruz, Célia F., Azóia, Nuno G., Cavaco-Paulo, Artur
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/1822/41720
Resumo: 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.
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spelling Insights on the mechanical behavior of keratin fibrilsMolecular dynamicsHairKeratinPullingYoung's ModulusScience & TechnologySupplementary data associated with this article can be found,in the online version, at http://dx.doi.org/10.1016/j.ijbiomac.2016.05.018.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.The authors acknowledge the access of Minho University “SeARCH” (“Services and Advanced Research Computing with HTC/HPC clusters”) cluster. We also thank the Portuguese Foundation for Science and Technology (FCT) for providing Célia F. Cruz the grant for PhD studies (scholarship SFRH/BD/100927/2014).Elsevier B.V.Universidade do MinhoAntunes, José Egipto FerreiraCruz, Célia F.Azóia, Nuno G.Cavaco-Paulo, Artur2016-082016-08-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/41720engAntunes, 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, 20160141-813010.1016/j.ijbiomac.2016.05.01827164495http://www.elsevier.com/locate/issn/01418130info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:44:36Zoai:repositorium.sdum.uminho.pt:1822/41720Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:42:18.705141Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Insights on the mechanical behavior of keratin fibrils
title Insights on the mechanical behavior of keratin fibrils
spellingShingle Insights on the mechanical behavior of keratin fibrils
Antunes, José Egipto Ferreira
Molecular dynamics
Hair
Keratin
Pulling
Young's Modulus
Science & Technology
title_short Insights on the mechanical behavior of keratin fibrils
title_full Insights on the mechanical behavior of keratin fibrils
title_fullStr Insights on the mechanical behavior of keratin fibrils
title_full_unstemmed Insights on the mechanical behavior of keratin fibrils
title_sort Insights on the mechanical behavior of keratin fibrils
author Antunes, José Egipto Ferreira
author_facet Antunes, José Egipto Ferreira
Cruz, Célia F.
Azóia, Nuno G.
Cavaco-Paulo, Artur
author_role author
author2 Cruz, Célia F.
Azóia, Nuno G.
Cavaco-Paulo, Artur
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Antunes, José Egipto Ferreira
Cruz, Célia F.
Azóia, Nuno G.
Cavaco-Paulo, Artur
dc.subject.por.fl_str_mv Molecular dynamics
Hair
Keratin
Pulling
Young's Modulus
Science & Technology
topic Molecular dynamics
Hair
Keratin
Pulling
Young's Modulus
Science & Technology
description 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.
publishDate 2016
dc.date.none.fl_str_mv 2016-08
2016-08-01T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/1822/41720
url http://hdl.handle.net/1822/41720
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 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
0141-8130
10.1016/j.ijbiomac.2016.05.018
27164495
http://www.elsevier.com/locate/issn/01418130
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
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repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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