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

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Figure 8. — Variation in the hydration enthalpy with the adoption of broader conformations for M^CoV2_pro and M^CoV1_pro. Semi-empirical QM estimated hydration enthalpy variation with the R_Av value in angstroms for the metadynamics representative conformers. The plots were carried considering the cluster centroids from Figure 3 ordered according to the crescent R_Av value and performed as window plots on a three-by-three mode. The respective values, correlations and deviation bars estimated with and without the COSMO implicit solvation are depicted for the M^CoV1_pro (blue) and M^CoV2_pro (red).