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Membrane vesiculation induced by proteins of the dengue virus envelope studied by molecular dynamics simulations.


Biological membranes are continuously remodeled in the cell by specific membrane-shaping machineries to form, for example, tubes and vesicles. We examine fundamental mechanisms involved in the vesiculation processes induced by a cluster of envelope (E) and membrane (M) proteins of the dengue virus (DENV) using molecular dynamics simulations and a coarse-grained model. We show that an arrangement of three E-M heterotetramers (EM3) works as a bending unit and an ordered cluster of five such units generates a closed vesicle, reminiscent of the virus budding process. In silico mutagenesis of two charged residues of the anchor helices of the envelope proteins of DENV shows that Arg-471 and Arg-60 are fundamental to produce bending stress on the membrane. The fine-tuning between the size of the EM3 unit and its specific bending action suggests this protein unit is an important factor in determining the viral particle size.


Authors+Show Affiliations


Faculdade de Medicina de Marília, Marília, Brazil. Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Departamento de Física e Química, Grupo de Física Biológica, Universidade de São Paulo, Ribeirão Preto, Brazil.

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Cell Membrane
Dengue Virus
Molecular Dynamics Simulation
Protein Structure, Secondary
Viral Envelope Proteins

Pub Type(s)

Journal Article



PubMed ID