Table 4.
Average binding free energy (ΔG) with standard deviation (SD) values for three ligand-protein complexes at 20 nanosecond (ns) intervals.
| Average
binding free energy (ΔG) (Kcal/mol)/standard
deviation (SD) | ||||||||
|---|---|---|---|---|---|---|---|---|
| Time | 10 ns | 30 ns | 50 ns | 70 ns | 90 ns | 110 ns | 130 ns | 150 ns |
| Ligand-protein complex | ||||||||
| 7brp_0163 | –37.50 ± 5.58 | –38.99 ± 2.73 | –33.05 ± 3.25 | –34.77 ± 3.20 | –27.99 ± 3.33 | –22.90 ± 2.97 | –23.78 ± 3.89 | –25.22 ± 3.09 |
| 7brp_0442 | –29.24 ± 3.75 | –27.98 ± 2.71 | –30.46 ± 3.32 | –30.04 ± 2.56 | –30.61 ± 2.47 | –30.22 ± 2.09 | –30.13 ± 2.33 | –24.78 ± 3.38 |
| 7brp_8250 | –35.94 ± 3.05 | –42.38 ± 2.87 | –42.01 ± 3.79 | –40.93 ± 3.17 | –41.32 ± 2.92 | –42.44 ± 3.35 | –41.76 ± 3.49 | –41.24 ± 3.54 |