A molecular model and Monte Carlo simulation of flavivirus envelope building block

A molecular model of mature dengue virus envelope building block consisting of two E and two M protein subunits is constructed. Monte Carlo optimisation is performed for the model in the implicit membrane system. Interactions between the ectodomains and membrane parts of E and M proteins are studied, and possible role of conserved residues is suggested. The opening of E protein detergent binding site and its fixation in the open state by the M non-structured loop is observed.

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