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. 2020 Dec 31;894:173836. doi: 10.1016/j.ejphar.2020.173836

Fig. 3.

Fig. 3

MD simulation-derived structural and dynamic parameters from the apo-RBD/ACE2 and RBD/ACE2-arbidol complexes. (A) Plots showing the backbone RMSD profiles of the apo-RBD/ACE2 and RBD/ACE2-arbidol complexes over the course of the MD simulations, (B) the total number of hydrogen bonds formed during the 300 ns simulations for both complexes, (C) the per-residue RMSF profiles of ACE2 from both complexes, (D) the per-residue RMSF profiles of the RBD from both complexes over the 300 ns simulations, and (E) the computed radii of gyration by the C⍺ atoms for both complexes as a function of time at 300 K.