Table 1. MM-PBSA Binding Free Energy Calculations of NSP14–NSP10 SARS-CoV-2, SARS-CoV, MERS-CoV, and SARS-CoV-2 NSP14mutated Complexesa.
| human CoV NSP14–NSP10 complex | van der Waals energy | electrostatic energy | polar solvation energy | SASA energy | binding energy |
|---|---|---|---|---|---|
| Replica 1 | |||||
| SARS-CoV-2 | –704.73 ± 346.62 | –628.03 ± 315.97 | 1184.08 ± 581.53 | –79.31 ± 39.11 | –227.99 ± 137.38 |
| SARS-CoV | –934.45 ± 33.92 | –1034.14 ± 63.24 | 1608.86 ± 93.14 | –103.33 ± 3.04 | –463.06 ± 89.90 |
| MERS-CoV | –392.14 ± 371.75 | –543.71 ± 518.92 | 668.52 ± 613.89 | –43.66 ± 41.23 | –311.00 ± 337.02 |
| SARS-CoV-2F233L | –959.63 ± 33.32 | –774.45 ± 86.45 | 1516.18 ± 154.28 | 104.24 ± 3.98 | –322.14 ± 90.90 |
| SARS-CoV-2P203L | –912.90 ± 34.15 | –699.34 ± 68.38 | –1417.66 ± 107.47 | –99.08 ± 3.98 | –293.65 ± 74.37 |
| SARS-CoV-2L177F | –773.79 ± 32.71 | –646.11 ± 103.47 | 1198.85 ± 143.88 | –84.39 ± 3.62 | –305.44 ± 108.38 |
| SARS-CoV-2Triple | –946.44 ± 32.82 | –699.77 ± 66.16 | 1419.22 ± 80.84 | –103.72 ± 2.92 | –330.72 ± 72.02 |
| Replica 2 | |||||
| SARS-CoV-2 | –913.42 ± 32.20 | –717 ± 74.22 | 1337.18 ± 104.99 | –98.73 ± 3.52 | –392.89 ± 75.26 |
| SARS-CoV | –901.61 ± 29.66 | –935.91 ± 96.43 | 1490.98 ± 108.62 | –99.60 ± 3.21 | –446.15 ± 97.82 |
| MERS-CoV | –768.63 ± 30.67 | –1209.81± | 1338.12 ± 109.71 | –86.22 ± 3.57 | –726.54 ± 86.03 |
| SARS-CoV-2F233L | –928.56 ± 36.73 | –633.29 ± 98.69 | 1249.84 ± 102.65 | –99.04 ± 3.80 | –411.06 ± 55.40 |
| SARS-CoV-2P203L | –961.15 ± 31.53 | –732.10 ± 64.25 | 1469.84 ± 92.22 | –105.03 ± 3.15 | –328.45 ± 75.23 |
| SARS-CoV-2L177F | –966.01 ± 28.27 | –643.65 ± 77.75 | 1473.20 ± 99.73 | –104.52 ± 2.88 | –240.99 ± 82.14 |
| SARS-CoV-2Triple | –954.59 ± 29.38 | –780.03 ± 63.07 | 1519.38 ± 101.84 | –105.19 ± 3.29 | –320.43 ± 75.81 |
| Replica 3 | |||||
| SARS-CoV-2 | –912.92 ± 32.83 | –559.06 ± 71.93 | 1205.36 ± 105.18 | –99.14 ± 3.76 | –365.76 ± 65.81 |
| SARS-CoV | –933.03 ± 34.90 | –1012.12 ± 63.11 | 1594.67 ± 96.58 | –102.82 ± 3.83 | –453.29 ± 79.11 |
| MERS-CoV | –768.70 ± 33.16 | –1151.44 ± 85.77 | 1309.04 ± 103.27 | –84.47 ± 2.90 | –695.57 ± 84.87 |
| SARS-CoV-2F233L | –962.58 ± 29.78 | –681.60 ± 60.08 | 1415.92 ± 89.49 | –101.45 ± 2.82 | –329.72 ± 70.07 |
| SARS-CoV-2P203L | –909.33 ± 35.79 | –632.04 ± 53.22 | 1449.00 ± 93.58 | –103.93 ± 3.29 | –196.31 ± 84.50 |
| SARS-CoV-2L177F | –873.85 ± 40.85 | –764.27 ± 90.15 | 1458.46 ± 128.21 | –97.92 ± 3.90 | –277.58 ± 82.14 |
| SARS-CoV-2Triple | –933.09 ± 28.34 | –650.72 ± 68.34 | 1399.72 ± 107.29 | –102.87 ± 3.11 | –286.96 ± 106.96 |
a
The energy terms (in kJ/mol) were calculated from the data obtained from the last 20 ns trajectory from the three sets of 100 ns MD simulation.