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. 2023 Aug 31;11(5):e01213-22. doi: 10.1128/spectrum.01213-22

Fig 3.

Fig 3

GBSA Binding free energy estimate in kcal/mol between proteins for WT, delta, BA1, and BA2. All bars represent 95% CI. (A–F) MM/GBSA binding free energy estimates correlate strongly with the number of H-bonds in Fig. 2 with the exception of the RBD-ACE2 interactions. All PDB files are referenced in the methods section and provided in the Supplementary Material. P-values for all pairs in (A–F) are <0.001 with the following exceptions: (A) WT versus Delta (P = 0.053, not significant), WT versus BA1 (P = 0.022, significant), Delta versus BA1 (P = 0.44, not significant), Delta versus BA2 (P = 0.007, significant), and BA1 versus BA2 (P = 0.08, not significant). (B) WT versus Delta (P = 0.053, not significant), Delta versus BA2 (P = 0.0013, significant), BA1 versus BA2 (P = 0.0024, significant). (C) WT versus Delta (P = 0.096, not significant), WT versus BA2 (P = 0.0036, significant), Delta versus BA2 (P = 0.23, not significant). (D) WT versus BA1 (P = 0.0049, significant), WT versus BA2 (P = 0.75, not significant). (E) WT versus Delta (P = 0.21, not significant), WT versus BA1 (P = 0.0033, significant), WT versus BA2 (P = 0.44, not significant), and Delta versus BA1 (P = 0.0026, significant).