Table 1.
Inherent energy attributes of polymer-rutin complexes calculated using static-lattice atomistic simulations (SLAS) in vacuum.
| Energy | Rutin | PCL | PCL-Rutin | ΔE 1 | PLGA | PLGA-Rutin | ΔE 1 |
|---|---|---|---|---|---|---|---|
| Total 2 | 23.09 | 6.41 | 11.47 | −18.04 7 | 2.64 | 5.37 | −20.36 7 |
| Bond 3 | 1.16 | 0.34 | 1.41 | −0.09 7 | 0.29 | 1.64 | 0.19 8 |
| Angle 4 | 7.57 | 1.33 | 9.14 | 0.24 8 | 2.53 | 13.55 | 3.44 8 |
| Dihed 5 | 14.32 | 0.05 | 8.63 | −5.74 7 | 0.89 | 14.72 | −0.49 7 |
| vdW 6 | 0.04 | 4.69 | −7.71 | −12.45 7 | −1.06 | −24.12 | −23.18 7 |
1 ΔE(A/B) = E(A/B)—[E(A) + E(B)]; 2 total steric energy for an optimized structure; 3 bond stretching contributions; 4 bond angle contributions; 5 torsional contribution arising from deviations from optimum dihedral angles; 6 van der Waals interactions; 7 values represent the structure stabilizing contribution; and 8 values represent the structure destabilizing contribution.