Table 5. Energy analysis of ligand-receptor complex over simulation trajectory.
| Wild | T164I variant | |||||
|---|---|---|---|---|---|---|
| Avg | Std.dev | Slope (ns -1) | Avg | Std.dev | Slope (ns -1) | |
| Total energy (Kcal/mol) | -62982.07 | 238.54 | 0.17 | -32708.99 | 470.157 | 0.148 |
| Potential Energy (Kcal/mol) | -76269.83 | 1450.37 | 0.07 | -43433.0 | 1110.216 | 0.033 |
| Volume (A3) | 38489.35 | 35.93 | -0.27 | 38510.29 | 27.929 | -0.205 |
| Degrees of freedom | 139484 | 140196 | ||||
| Particles | 64921 | 65077 | ||||
| Atoms | 64921 | 65077 | ||||
| Standards | ||||||
| Ensemble | NPT | |||||
| Duration (ns) | 10 | |||||
| Temperature (K) | 300 | |||||
| Pressure(bar) | 1 | |||||