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. Author manuscript; available in PMC: 2024 Feb 29.
Published in final edited form as: ACS Nano. 2020 Apr 16;14(4):5143–5147. doi: 10.1021/acsnano.0c02857

Figure 2.

Figure 2.

(a–e) Final conformations of inhibitors 1, 2, 3, 4, and control. (f) Averaged root-mean-square deviation for the critical amino acids in each inhibitor and for the whole inhibitors when binding with the RBD of SARS-CoV-2. Numbering scale: 1–4, inhibitors 1–4 with RBD; C, control system of PD from ACE2 and the RBD of SARS-CoV-2. (g) Average interaction energies between the contact residues of inhibitors 1–4 (or ACE2) and the RBD of SARS-CoV-2.