Modelagem de membranas peptídicas formadas por arginina e fenilalanina usando dinâmica molecular
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2023-03-08
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Universidade Federal de Goiás
Resumo
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.
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MENDANHA, K. Modelagem de membranas peptídicas formadas por arginina e fenilalanina usando dinâmica molecular. 2023. 72 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Goiânia, 2023.