Millisecond-scale molecular dynamics simulation of spike RBD structure reveals evolutionary adaption of SARS-CoV-2 to stably bind ACE2
G. Nelson, O. Buzko, A. Bassett, P. R. Spilman, K. Niazi, S. Rabizadeh, P. Soon-Shiong
The paper uses molecular dynamics simulations to study SARS-CoV-2 spike RBD interactions with ACE2, revealing an optimized binding conformation and potential targets for therapeutics.
bioRxiv · Dec 11, 2020 · PreprintBiophysics