The energetics of 100 ns molecular dynamics simulations for the assessment of quality.
| S. no | Polymer | Average total energy full (kcal mol−1) | Average potential energy full (kcal mol−1) |
|---|---|---|---|
| 280 K | |||
| 1 | Cyclodextrin | −129536.455 | −162868.875 |
| 2 | Dextran | −99457.449 | −123029.718 |
| 3 | Pectin | −137506.379 | −168875.921 |
| 4 | Alginate | −258164.548 | −320502.506 |
| 5 | Chitosan | −302370.762 | −376046.478 |
| 310 K | |||
| 1 | Cyclodextrin | −154863.026 | −202087.979 |
| 2 | Dextran | −84549.188 | −110038.35 |
| 3 | Pectin | −113144.237 | −145930.19 |
| 4 | Alginate | −231631.794 | −302008.995 |
| 5 | Chitosan | −187755.335 | −244709.695 |