Abstract: Techniques regarding antigen-binding proteins that can bind to CoV (e.g., SARS-CoV-2) variants are provided. For example, one or more embodiments described herein can comprise an antigen-binding protein that can comprise a heavy polypeptide chain variable region with an amino acid sequence that is a variant of SEQ ID NO: 7. The amino acid sequence can comprise at least one amino acid substitution selected from the group consisting of: R50D, R50E, R50W, R50F, R50Y, R50L, R50V, R50I, R50Pho, I54D, I54E, I54W, I54F, I54Y, I54Pho, L55D, L55E, L55W, L55F, L55Y, and L55Pho.

Abstract: A computer-implemented method for executing a computation task in a molecular dynamic simulation includes identifying a bonding target on a ligand; constructing a protein structure; rendering an image of the ligand; subsampling data pertaining to the constructed protein structure and the image of the ligand at a particular frequency; rendering a two-dimensional image of the constructed protein structure relative to the ligand from a plurality of viewpoints; computing optical flows of the protein structure relative to the ligand based on the two-dimensional image; analyzing the optical flows to determine a displacement of atoms; simulating a binding state outcome of the protein structure relative to the ligand for each of the plurality of viewpoints; and predicting a probability of the protein structure binding with the ligand, based on the predicted binding state outcome for each of the plurality of viewpoints.

Abstract: Altering protein-ligand structures by generating molecular trajectory data for a protein-ligand structure, determining a molecular level binding affinity according to the molecular trajectory data, determining an atom level binding affinity for a first atom of the protein-ligand structure according to the molecular trajectory data, determining a correlation between the atom level and the molecular level binding affinities, and altering the protein-ligand structure according to the correlation.