Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculations
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | https://doi.org/10.34624/nmse.v3i1.23956 |
Resumo: | In this work the method for calculating the index and sign of chirality using the values of the dipole moments of each individual dipeptides forming a helix structure of a peptide nanotube is proposed. Calculations of the individual dipeptide dipole moments using semi-empirical quantum method PM3 and force field method Amber are preformed in the frame of HyperChem software package. Results obtained for diphenylalnine (FF) peptide nanotube (PNT) with two different initial chirality L-FF and D-FF shows correct results of the chirality changes on D and L for helical PNT, corresponding to the law of the change in the sign of chirality, when the hierarchical structure of the molecular system becomes more complex. The results obtained give us a new opportunity to see the physical basis for the formation of the type and sign of chirality and open up new possibilities for a quantitative study of this phenomenon. This approach can be applied to other similar structures and peptide nanotubes based on other amino acids and dipeptides. |
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Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculationsIn this work the method for calculating the index and sign of chirality using the values of the dipole moments of each individual dipeptides forming a helix structure of a peptide nanotube is proposed. Calculations of the individual dipeptide dipole moments using semi-empirical quantum method PM3 and force field method Amber are preformed in the frame of HyperChem software package. Results obtained for diphenylalnine (FF) peptide nanotube (PNT) with two different initial chirality L-FF and D-FF shows correct results of the chirality changes on D and L for helical PNT, corresponding to the law of the change in the sign of chirality, when the hierarchical structure of the molecular system becomes more complex. The results obtained give us a new opportunity to see the physical basis for the formation of the type and sign of chirality and open up new possibilities for a quantitative study of this phenomenon. This approach can be applied to other similar structures and peptide nanotubes based on other amino acids and dipeptides.UA Editora2021-03-17T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://doi.org/10.34624/nmse.v3i1.23956oai:proa.ua.pt:article/23956Nanomaterials Science & Engineering; Vol 3 No 1 (2021): Nanomaterials Science & Engineering; 14-21Journal of Nanomaterials Science and Nanotechnology; Vol. 3 Núm. 1 (2021): Nanomaterials Science & Engineering; 14-21Journal of Nanomaterials Science and Nanotechnology; Vol. 3 No 1 (2021): Nanomaterials Science & Engineering; 14-21Nanomaterials Science & Engineering; vol. 3 n.º 1 (2021): Nanomaterials Science & Engineering; 14-212184-70022184-7002reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAPenghttps://proa.ua.pt/index.php/nmse/article/view/23956https://doi.org/10.34624/nmse.v3i1.23956https://proa.ua.pt/index.php/nmse/article/view/23956/17461Copyright (c) 2021 Nanomaterials Science & Engineeringhttp://creativecommons.org/licenses/by-nc/4.0info:eu-repo/semantics/openAccessBystrov, VladimirSidorova, AllaLutsenko, AlekseiShpigun, DenisTverdislov, VsevolodZelenovskiy, PavelKopyl, SvitlanaKholkin, Andrei2022-09-06T02:15:15Zoai:proa.ua.pt:article/23956Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T15:47:52.769245Repositório 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 |
Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculations |
title |
Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculations |
spellingShingle |
Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculations Bystrov, Vladimir |
title_short |
Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculations |
title_full |
Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculations |
title_fullStr |
Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculations |
title_full_unstemmed |
Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculations |
title_sort |
Method for determining the chirality sign of peptide nanotubes using the dipole moments vectors calculations |
author |
Bystrov, Vladimir |
author_facet |
Bystrov, Vladimir Sidorova, Alla Lutsenko, Aleksei Shpigun, Denis Tverdislov, Vsevolod Zelenovskiy, Pavel Kopyl, Svitlana Kholkin, Andrei |
author_role |
author |
author2 |
Sidorova, Alla Lutsenko, Aleksei Shpigun, Denis Tverdislov, Vsevolod Zelenovskiy, Pavel Kopyl, Svitlana Kholkin, Andrei |
author2_role |
author author author author author author author |
dc.contributor.author.fl_str_mv |
Bystrov, Vladimir Sidorova, Alla Lutsenko, Aleksei Shpigun, Denis Tverdislov, Vsevolod Zelenovskiy, Pavel Kopyl, Svitlana Kholkin, Andrei |
description |
In this work the method for calculating the index and sign of chirality using the values of the dipole moments of each individual dipeptides forming a helix structure of a peptide nanotube is proposed. Calculations of the individual dipeptide dipole moments using semi-empirical quantum method PM3 and force field method Amber are preformed in the frame of HyperChem software package. Results obtained for diphenylalnine (FF) peptide nanotube (PNT) with two different initial chirality L-FF and D-FF shows correct results of the chirality changes on D and L for helical PNT, corresponding to the law of the change in the sign of chirality, when the hierarchical structure of the molecular system becomes more complex. The results obtained give us a new opportunity to see the physical basis for the formation of the type and sign of chirality and open up new possibilities for a quantitative study of this phenomenon. This approach can be applied to other similar structures and peptide nanotubes based on other amino acids and dipeptides. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-03-17T00:00:00Z |
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 |
https://doi.org/10.34624/nmse.v3i1.23956 oai:proa.ua.pt:article/23956 |
url |
https://doi.org/10.34624/nmse.v3i1.23956 |
identifier_str_mv |
oai:proa.ua.pt:article/23956 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://proa.ua.pt/index.php/nmse/article/view/23956 https://doi.org/10.34624/nmse.v3i1.23956 https://proa.ua.pt/index.php/nmse/article/view/23956/17461 |
dc.rights.driver.fl_str_mv |
Copyright (c) 2021 Nanomaterials Science & Engineering http://creativecommons.org/licenses/by-nc/4.0 info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Copyright (c) 2021 Nanomaterials Science & Engineering http://creativecommons.org/licenses/by-nc/4.0 |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
UA Editora |
publisher.none.fl_str_mv |
UA Editora |
dc.source.none.fl_str_mv |
Nanomaterials Science & Engineering; Vol 3 No 1 (2021): Nanomaterials Science & Engineering; 14-21 Journal of Nanomaterials Science and Nanotechnology; Vol. 3 Núm. 1 (2021): Nanomaterials Science & Engineering; 14-21 Journal of Nanomaterials Science and Nanotechnology; Vol. 3 No 1 (2021): Nanomaterials Science & Engineering; 14-21 Nanomaterials Science & Engineering; vol. 3 n.º 1 (2021): Nanomaterials Science & Engineering; 14-21 2184-7002 2184-7002 reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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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1799130345591799808 |