BiophysicsbioRxivPreprint
High-throughput molecular dynamics-based alchemical free energy calculations for predicting the binding free energy change associated with the common mutations in the spike receptor-binding domain of SARS-CoV-2
R. N. Bhadane, O. M. H. Salo-Ahen
This study uses high-throughput molecular dynamics simulations to predict binding free energy changes of SARS-CoV-2 spike RBD mutations, finding N501Y and L452R most stabilizing.
DOI 10.1101/2022.03.07.483402