Membrane vesiculation induced by proteins of the dengue virus envelope studied by molecular dynamics simulations.
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de Oliveira Dos Santos Soares R, Bortot LO, van der Spoel D, Caliri A
J Phys Condens Matter 29 (50) 504002 [2017-12-20; online 2017-11-11]
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.
PubMed 29125472
DOI 10.1088/1361-648X/aa99c6
Crossref 10.1088/1361-648X/aa99c6