Rational vaccine design requires not only the prediction of immunogenic epitopes, but also a careful assessment of the structural stability of candidates and their ability to effectively interact with innate immunity receptors. The stability of four candidate vaccines and their complexes with toll-like receptors was assessed using molecular dynamics modeling using the Gromacs-2023 software package. The structures of the complexes of the considered chimeric candidate proteins for the Dengue virus vaccine with extracellular domains (ectodomains) of human toll-like receptors TLR4 and TLR8 were obtained as a result of molecular docking performed by the ZDOCK server. The affinity of the complexes was evaluated using the PRODIGY server.
Chernyavsky et al. (Wed,) studied this question.