Study estimates impact of amino acid changes on SARS-CoV-2 infection
New research led by Costas D. Maranas from The Pennsylvania State University predicts amino acid changes to the receptor-binding domain of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein would negatively impact binding affinity and subsequent infection into human cells.
Their results were derived from a novel two-step procedure called neural network molecular mechanics/Poisson-Boltzmann surface area (NN_MM-GBSA) that calculated binding energy from receptor-binding domain variants to human angiotensin-converting enzyme 2 (ACE2) receptors. The second step would construct a neural network from the findings to predict binding affinity. The team achieved an 82.2% accuracy rate for categorizing amino acid substitutions as helpful or unhelpful in a variant's binding affinity.