BiophysicsbioRxiv
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…·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.
DOI 10.1073/pnas.2106480118