Understanding the stability of polypeptide membranes in ionic liquids: a theoretical molecular dynamics study

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dc.creatorAlves, Eyber Domingos
dc.creatorOliveira, Leonardo Bruno Assis
dc.creatorOliveira, Guilherme Colherinhas de
dc.date.accessioned2024-01-15T14:39:12Z
dc.date.available2024-01-15T14:39:12Z
dc.date.issued2019
dc.description.abstractIn this study, we observed the structural and energetic stability of a polypeptide nanosheet formed by a polypeptide skeleton of six alanines (ALA) or leucines (LEU) and a polar head composed of aspartic acid (ASP), lysine (LYS) or arginine (ARG). The six membrane structures A6D, A6K, A6R, L6D, L6K, and L6R were subjected to molecular dynamics simulations in an ionic liquid formed by the cholinium–glycine pair [CHO][GLY]. Our results show how the hydrogen bonds between the polypeptides and the ionic liquid are structured, the energetic behavior of the nanosheet, mobility of the IL, surface topology of the membrane and the stiffness of the structure when the extraction of a polypeptide from the macro structure is carried out. Different structural combinations were considered to verify the difference due to the electrostatic behavior in the systems. Our analysis aims to contribute information that can increase the use of these organic and biodegradable materials in other environments.
dc.identifier.citationALVES, Eyber Domingos; OLIVEIRA, Leonardo Bruno Assis; COLHERINHAS, Guilherme. Understanding the stability of polypeptide membranes in ionic liquid: a theoretical molecular dynamics study. New Journal of Chemistry, Londres, v. 43, n. 25, p. 10151-10161, 2019. DOI: 10.1039/C9NJ01512D. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj01512d. Acesso em: 15 set. 2023.
dc.identifier.doi10.1039/C9NJ01512D
dc.identifier.issn1144-0546
dc.identifier.issne- 1369-9261
dc.identifier.urihttps://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj01512d
dc.language.isoeng
dc.publisher.countryGra-bretanha
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleUnderstanding the stability of polypeptide membranes in ionic liquids: a theoretical molecular dynamics study
dc.typeArtigo

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