Table 3.
Average solvent accessible surface areas (SASA, Å2) of all sidechain atoms of all the cation- and anion-π pair(s) of each system and RMS fluctuations of the SASA as well as differences (Diff) with respect to their values from experimental crystal or NMR structures (Exp).
| Cation-π interactions | ||||||||
|---|---|---|---|---|---|---|---|---|
| PDB | Exp | Drude-2013 | Drude-2013-CP | |||||
| SASA | RMSF | Diff | SASA | RMSF | Diff | |||
| 2IGD | 464.1 | 555.0 | 51.1 | 90.9 | 499.0 | 21.0 | 34.9 | |
| 2QMT | 461.7 | 517.0 | 21.9 | 55.2 | 490.2 | 21.3 | 28.4 | |
| 1BFG | 453.7 | 469.9 | 16.8 | 16.1 | 466.0 | 18.4 | 12.3 | |
| 1F4I | 428.6 | 478.1 | 34.4 | 49.5 | 458.1 | 12.5 | 29.5 | |
| 6LYT | 465.5 | 508.5 | 30.0 | 43.1 | 480.6 | 19.6 | 15.1 | |
| 4IEJ | 462.3 | 507.5 | 40.7 | 45.3 | 470.7 | 15.9 | 8.4 | |
| 135L | 458.7 | 515.9 | 24.5 | 57.2 | 488.9 | 20.0 | 30.1 | |
| 2EVQ | 510.8 | 600.5 | 49.8 | 89.8 | 510.5 | 34.8 | −0.3 | |
| Anion-π interactions | ||||||||
| PDB | Exp | Drude-2013 | Drude-2013-CP | |||||
| SASA | RMSF | Diff | SASA | RMSF | Diff | |||
| 2IGD | 562.3 | 490.9 | 37.7 | −71.4 | 546.3 | 13.3 | −16.0 | |
| 2QMT | 553.0 | 542.8 | 13.3 | −10.2 | 555.4 | 5.6 | 2.4 | |
| 1BFG | 410.3 | 478.6 | 17.7 | 68.3 | 481.8 | 17.4 | 71.5 | |
| 1F4I | 428.9 | 484.1 | 39.8 | 55.2 | 439.9 | 10.0 | 11.0 | |
| 6LYT | 411.0 | 468.2 | 24.1 | 57.3 | 429.6 | 13.1 | 18.6 | |
| 4IEJ | 422.7 | 475.2 | 36.7 | 51.4 | 440.8 | 22.2 | 19.4 | |
| 135L | 420.1 | 431.9 | 17.8 | 11.9 | 420.9 | 9.1 | 0.9 | |
| 2EVQ | NA | |||||||