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. 2022 Feb 22;794:139489. doi: 10.1016/j.cplett.2022.139489

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Fig. 4 — 2D FESs in kcal/mol for O(W_cat) − N_δ(His164) and O(W_cat) − O_δ(Aps187) distances obtained from the corresponding potential of mean force calculated from the unbiased DC-DFTB-MD simulations for ligand-free SARS-CoV-2 M^pro in (a) N1 and (b) IP1 states. The representative snapshots of the hydrogen-bond structure around W_cat are also shown in (c) N1 and (d) IP1 states.