Simulation Data

This is a section that will include the following kinds of simulation data:

1. Root-mean-square deviation plots, plotted against time, for each simulation system. This data is useful for analyzing the stability and relative movement of the entire system over time.

2. Root-mean-square deviation data for each residue, plotted against residue ID number, for each simulation system. This data is useful for analyzing the degree of movement for each residue over time.

3. Interaction energy for each sACE2 or Renzi-Ghersi decoy residue with the RBD, plotted against residue ID number, for each simulation system. This data is useful for analyzing the individual impact of each residue on binding affinity for the receptor binding domain.

4. Paired t-test data for each modified version of sACE2 or Renzi-Ghersi decoy, residue-by-residue, with the RBD paired against the wild-type version. This data is useful for analyzing the relative impact of the mutations in each system on the interaction energy with the RBD.

All data, inputs, and outputs for the COVID-19 project can be found on the COVID-19 Progress page.