Infertility is a pervasive issue adversely affecting a significant portion of the population. Of the numerous complex processes involved in fertilization, one of the first and most important is the mutual recognition and binding of the male and female gametes, both of which involve protein-protein interactions at the cell surface. Recent studies have provided evidence suggesting that the cell surface proteins responsible for the initial cell-cell recognition and binding events between sperm and egg are the IZUMO1 and JUNO proteins, respectively. The structures of these proteins, both individually and in complexed form, were recently solved simultaneously by two independent groups, however, the exact molecular mechanism underlying the binding event remains elusive. Here we used a combination of the GPU-accelerated all-atom molecular dynamics simulations (MD) and free energy calculations to gain insights into the energetics of the binding process and to probe the protein-protein interface for amino acid residues that make the greatest contribution to the stability of the IZUMO1-JUNO fertilization complex.

Probing the mechanism of binding between the sperm and egg cell surface receptors by molecular dynamics simulations and free energy calculations

256th National Meeting (2018)

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