Computational prediction of the effect of amino acid changes on the binding affinity between SARS-CoV-2 spike protein and the human ACE2 receptor
C. Chen, V. S. Boorla, D. Banerjee, R. Chowdhury, V. S. Cavener, R. H. Nissly, A. Gontu, N. R. Boyle, K. Vandegrift, M. S. Nair, S. V. Kuchipudi, C. D. Maranas
The paper predicts the effect of amino acid changes on SARS-CoV-2 spike protein binding to hACE2 using molecular dynamics and a neural network, achieving 82.2% classification accuracy and 0.69 correlation with experimental data.
bioRxiv · Mar 24, 2021Biophysics