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Global stability analysis of ligand-hACE2 protein complexes throughout 100 ns all-atom MD simulation. (A) Complex Rg; (B) protein Rg, vs. MD simulation time in nanoseconds. Alacepril/hACE2 and lisinopril/hACE2 complexes as well as glycosylated (NAG)-bound and apo-state (all glycans being removed) hACE2 proteins are illustrated in pink, blue, green, and yellow colors, respectively.
