Table 4.

The TBE employing MM-PBSA method for the wild type and three predicted variants (kcal/mol).

MM/PBSA (replicate 1)
Complex	vdW	Elec	EPB	Total Binding Energy
Wild Type	−87.61 ± 0.14	−616.56 ± 0.64	649.01 ± 45.23	−4.89 ± 0.56
N501I	−100.38 ± 0.18	−602.41 ± 1.03	624.66 ± 41.54	−8.83 ± 1.28
N501T	−88.86 ± 0.12	−639.22 ± 0.92	655.85 ± 42.02	−6.25 ± 0.93
N501V	−84.19 ± 0.13	−581.68 ± 0.73	609.00 ± 39.19	−4.67 ± 0.44
MM/PBSA (replicate 2)
Complex	vdW	Elec	EPB	Total Binding Energy
Wild Type	−87.61 ± 0.14	−616.56 ± 0.64	649.01 ± 45.23	−4.89 ± 0.56
N501I	−88.83 ± 0.16	−615.37 ± 0.95	633.56 ± 43.67	−7.62 ± 1.11
N501T	−87.41 ± 0.11	−590.31 ± 0.95	615.03 ± 40.05	−6.92 ± 0.98
N501V	−92.44 ± 0.91	−617.64 ± 0.75	640.12 ± 44.61	−5.20 ± 0.68
MM/PBSA (replicate 3)
Complex	vdW	Elec	EPB	Total Binding Energy
Wild Type	−87.61 ± 0.14	−616.56 ± 0.64	649.01 ± 45.23	−4.89 ± 0.56
N501I	−87.69 ± 0.15	−620.33 ± 0.52	637.58 ± 42.27	−9.44 ± 1.43
N501T	−75.57 ± 0.10	−607.87 ± 0.89	622.35 ± 41.67	−6.16 ± 1.04
N501V	−84.85 ± 0.11	−611.72 ± 0.81	638.30 ± 43.54	−4.66 ± 0.42