Figure 4
From: An ACE2 Triple Decoy that neutralizes SARS-CoV-2 shows enhanced affinity for virus variants
MD simulation predicts highest affinity for the T27Y/H34A decoy to S RBD WT and B.1.351. The free energy surfaces (FES) of wild type (WT) ACE2 upon interaction with (a) WT RBD or (b) B.1.351 RBD; and FES for the ACE2 T27Y/H34A decoy and (c) B.1.351 RBD or (d) WT RBD are shown. Darker purple represents lower free energy (ΔAFES, scale at right of each panel). The free energy is a function of the number of intramolecular contacts (x-axis) and the distance between the centers of mass (COM, y-axis) of the interface regions. Binding free energy (ΔAbind) is estimated by integrating the FES using Eq. (1) in “Methods”.
