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. 2022 Jan 20;12(5):2741–2750. doi: 10.1039/d1ra07447d

The MM-GBSA calculations for the best two complexes (C13 and C14 complexes with RdRp) after 100 ns MDS. Red coloured residues represent the residue have negative contribution on the binding (positive binding energies). The average binding free energies and its individual terms are shown at the bottom for each complex with its standard deviations.

graphic file with name d1ra07447d-u1.jpg