Figure 3.

This panel summarizes the recognition pathway of RSG-1.2 peptide with HIV-1 REE. (A) RMSD of RSG-1.2 Cα atoms against the PDB reference. (B) Superimposition between the experimental NMR complex (PDB ID 1G70, green-colored peptide) and the SuMD conformation with lowest RMSD along the trajectory (orange-colored peptide). The nucleotides surrounding the binding site, along with R residues belonging to ARM, are reported. (C) Dynamic total interaction energy (electrostatic + vdW) computed for most contacted RNA nucleobase.