Molecular dynamics study of hydrogen bond in peptide membrane at 150–300 K

Página do item simplificado
dc.creatorAlves, Eyber Domingos
dc.creatorAndrade, Douglas Xavier de
dc.creatorAlmeida, Agnaldo Rosa de
dc.creatorOliveira, Guilherme Colherinhas de
dc.date.accessioned2023-12-19T11:43:19Z
dc.date.available2023-12-19T11:43:19Z
dc.date.issued2022
dc.description.abstractIn this work, we develop molecular dynamics simulations to investigate the structural and dynamic behavior of hydrogen bonds in A6X-type peptide structures (X = D, K, and R) in the range of temperature from 150 K to 300 K. Our results show a strong structural dependence of the hydrogen bonds with the mobility of the peptides in the membrane. Such dependence can impact the formation of hydration channels in the membrane structure. Our results show that the hydrogen bond network becomes dynamic at temperatures above 240 K which makes the membrane structure more organized, with a uniform stacking of β-sheets. The density of hydrogen bonds in these materials shows up to 16–24 hydrogen bonds per nm3, which characterizes such structures with a dense and robust mesh of interactions. Our results also show that the dynamic of the hydrogen-bond network has a dependence on the polar head of the A6X peptide (X = D, K, or R).
dc.identifier.citationALVES, Eyber Domingos et al. Molecular dynamics study of hydrogen bond in peptide membrane at 150-300 K. Journal of Molecular Liquids, Amsterdam, v. 349, e118165, 2022. DOI: 10.1016/j.molliq.2021.118165. Disponível em: https://www.sciencedirect.com/science/article/pii/S0167732221028907. Acesso em: 15 set. 2023.
dc.identifier.doi10.1016/j.molliq.2021.118165
dc.identifier.issn0167-7322
dc.identifier.issne- 1873-3166
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0167732221028907
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.subjectPeptide
dc.subjectNanomembranes
dc.subjectMolecular dynamics
dc.subjectHydrogen bonding
dc.subjectHB-lifetime
dc.titleMolecular dynamics study of hydrogen bond in peptide membrane at 150–300 K
dc.typeArtigo

Arquivos

Licença do Pacote
Agora exibindo 1 - 1 de 1
Nenhuma Miniatura disponível
Nome:
license.txt
Tamanho:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descrição:
Baixar

Coleções

IF - Artigos publicados em periódicos