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. 2024 Sep 11;20(9):e1012522. doi: 10.1371/journal.ppat.1012522

Fig 6. Thermal Titration Molecular Dynamics (TTMD) experiments of nirmatrelvir and ensitrelvir Mpro complexes.

Fig 6

TTMD simulation data of the nirmatrelvir-WT-Mpro (A), nirmatrelvir- L167F/F305L/P184S/T21I-Mpro (B) and nirmatrelvir- L167F/P168S/L57F-Mpro (C) complexes. Top: overlay of Mpro structure at the beginning (violet/purple) and at the end of the simulation (light brown/orange); bottom: heat map of interaction energies between ligand and surrounding residues. TTMD simulation data of the ensitrelvir-WT-Mpro (D), ensitrelvir- L167F/F305L/P184S-Mpro (E) and ensitrelvir- L167F/P168S/L57F-Mpro (F) complexes. Top: overlay of Mpro structure at the beginning (violet/purple) and at the end of the simulation (light brown/orange); bottom: heat map of interaction energies between ligand and surrounding residues. Mutated residues and residues that are mentioned in the results/discussion are labelled in green and grey, respectively.