EF4K bola-amphiphilic peptide nanomembrane: structural, energetic and dynamic properties using molecular dynamics

EF4K bola-amphiphilic peptide nanomembrane: structural, energetic and dynamic properties using molecular dynamics

[Display omitted] •EF4K peptide form nanomembranes with a high degree of organization and characteristic spacing of 0.44 and 1.17 nm.•Gibbs energies between peptides demonstrate that EF4K form stable structures bonded by HBs.•Two different simulated models achieving experimental results characterizi...

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Bibliographic Details
Published in:Journal of molecular liquids Vol. 368; p. 120651
Main Authors: Rafael de Sousa, Elias, Xavier de Andrade, Douglas, Colherinhas, Guilherme
Format: Journal Article
Language:English
Published: Elsevier B.V 15-12-2022
Subjects:
H-bond
HB-lifetime
Molecular Dynamics
Peptide
Peptide Membrane
Molecular Dynamics
Peptide Membrane
Peptide
H-bond
HB-lifetime
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Description
Summary:[Display omitted] •EF4K peptide form nanomembranes with a high degree of organization and characteristic spacing of 0.44 and 1.17 nm.•Gibbs energies between peptides demonstrate that EF4K form stable structures bonded by HBs.•Two different simulated models achieving experimental results characterizing possible membrane domains. In this work, we developed a theoretical study on peptide membranes formed by the EF4K amino acid sequence. The experimentally proven membrane structure was used as a basis for obtaining detailed structural and energetic information at an atomistic level. Two models of membranes, that differ by a rotation of the EF4K molecule, were considered favoring a better structural fit. Our results show, in both cases studied, a packing of the –F4– group, characterizing the hydrophobic region of the structure, strongly bonded by hydrogen bonds with lifetimes between 1.0 and 1.5 ns depending on the model under analysis. The alternation in the peptide's polar head in the self-assemble of the nanostructure also strongly contributes to its stability and structural arrangement, demonstrating HBs-like interactions with lifetimes of 1.2–1.5 ns. This high interaction between the EF4K molecules that form the nanomembrane is one of the factors that guarantee the generation of long structures, as seen experimentally, enhancing their applications even for a structure with low compaction due to the size of the F residue and the juxtaposition of its aromatic rings.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2022.120651