Fig. 3: Structure superimposition snapshot between wild-type protein and variant proteins.

a Root mean square deviation (RMSD) trends for the backbone of ACE2 WT (black line) and some selected variants (colored lines, see legend) during 100 ns of simulation. The molecular dynamics simulation shows a good stability for all systems with exception of G211R mutants. RMSD is a parameter used to define the stability of an element. Wild type shows a steady course in the RMSD value, stabilizing at an average of 0.2 nm, while, the G211R variant shows a gradual increase in RMSD value, stabilizing at an average of 0.6 nm. b SASA graphical representation of ACE2 WT (black line) and ACE2 variants (colored lines, see legend).