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. 2021 May 10:1–21. doi: 10.1080/07391102.2021.1924271

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Figure 3. — Free energy landscape and representative cluster centroids from the SARS-CoV and SARS-CoV-2 M^pro MetaDy. Potential of mean force (PMF) maps for the SARS-CoV and SARS-CoV-2 M^pro for nontempered (above) and tempered (below) MetaDy. The zeropoint of the energetic scale is arbitrarily chosen, setting a 0 kJ · mol⁻¹ value at the local minimum closer to the crystallographic structure (structure coordinates depicted as a red star). Capital and lowercase letters are used to point the location of each representative conformers sampled for M^CoV1_pro and M^CoV2_pro, respectively. The energetic window from each macrostate is described on a ‘valueL ≤ window range < valueR’ scheme, being valueL the left term and valueR the right one.