The answer lies in the energy: how simple atomistic molecular dynamics simulations may hold the key to epitope prediction on the fully glycosylated SARS-CoV-2 spike protein
S. Serapian, F. Marchetti, A. Triveri, G. Morra, M. Meli, E. Moroni, G. A. Sautto, A. Rasola, G. Colombo
This paper uses energy-decomposition from molecular dynamics simulations to predict epitopes on the fully glycosylated SARS-CoV-2 spike protein, identifying immunoreactive regions validated by experimental structures.
bioRxiv · Jul 22, 2020Biochemistry