Modelagem de membranas peptídicas formadas por arginina e fenilalanina usando dinâmica molecular

• Ano de defesa: 2023
• Autor(a) principal: Soares, Karinna Mendanha
• Orientador(a): Oliveira, Guilherme Colherinhas de
• Banca de defesa: Oliveira, Guilherme Colherinhas De, Almeida, Agnaldo Rosa de, Cardoso, Wesley Bueno
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal de Goiás
• Programa de Pós-Graduação: Programa de Pós-graduação em Fisica (IF)
• Departamento: Instituto de Física - IF (RMG)
• País: Brasil
• Palavras-chave em Português: Dinâmica molecular; Peptídeo; Hidrofilicidade; Ligações de hidrogênio; Tempo de vida de LHs
• Palavras-chave em Inglês: Molecular dynamics; Peptide; Hydrophilicity; H-bond; HB-lifetime
• Área do conhecimento CNPq: CIENCIAS EXATAS E DA TERRA::FISICA::FISICA ATOMICA E MOLECULAR::ESTUDOS DE ATOMOS E MOLECULAS ESPECIAIS
• Link de acesso: http://repositorio.bc.ufg.br/tede/handle/tede/12789

The use of computational resources for modeling organic nanostructures from peptides has a potential to elucidate fundamental characteristics that guide molecular interactions and that collaborate with the understanding of the selfassembly process of these materials. In this study, we describe a structural and energetic study of a membrane using molecular dynamics. Our simulations were carried out by exploring three ways of juxtaposition between the peptides that shape the organic nanostructure. The simulations also shows that the three forms of organization are viable during the self-assembly process leading to similar structures. Our studies reinforce the importance of hydrogen bond and the correct modeling of the hydrophobic and hydrophilic structure of the peptide in the nanomembrane idealization process (especially bola-amphiphilic peptide). For membrane thickness, our results obtained from the mass density profile were 2,28; 2,25 and 2,22 nm. From the surface mapping we found the results 2,47; 2,14 and 2,32 nm, that differs by up to 2,36 nm from the experimental result of 3,2 – 4,5 nm. This led us to adopt a bilayer model in which the results highlight an average thickness of 3,95 nm indicating that the experimental results may be indicate the presence of structures bilayers model and not monolayers.