Table 4. Solvent accessible surface area (Å2) referring the area to energy ratio over the entire dynamic simulation process (100 ns) with polar and apolar regions precisely.
| Macromolecule | Ligand | Water Probe Radius ( Å ) | Gradient in Calculation | Total number of Residue | Total area/Energy | ||
|---|---|---|---|---|---|---|---|
| Polar | Apolar | Unknown | |||||
| 1R4L | Serpentine | 1.400 | No | 597 | 9598.23 | 14050.71 | 0.00 |
| 1R4L | Quercetin | 1.400 | No | 597 | 9598.23 | 14050.71 | 0.00 |
| 1R4L | Isovitexin | 1.400 | No | 597 | 9598.23 | 14050.71 | 0.00 |
| 1R4L | Piperolactam A | 1.400 | No | 597 | 9598.23 | 14050.71 | 0.00 |
| 1R4L | Apigenin | 1.400 | No | 597 | 9598.23 | 14050.71 | 0.00 |
WPR, Water probe radius; GIC, Gradient in calculation; TNR, Total no. of residues.