Table 3.
Error statistics for interaction energies of host-guest complexes
| Linear Fita |
RMSD (Å)c |
|||||
|---|---|---|---|---|---|---|
| MUE (kcal/mol) |
RMSE (kcal/mol) |
m | R2 | host1 | host2/3 | |
| Quantum optimized structures | ||||||
| OPLS-2005 | 59.1 | 70.9 | 0.96 | 0.90 | -- | -- |
| AMBER* | 35.2 | 53.0 | 0.91 | 0.90 | -- | -- |
| MMFFs | 25.2 | 33.5 | 0.94 | 0.94 | -- | -- |
| MM3*b | 17.2 | 21.7 | 1.07 | 0.99 | -- | -- |
| CHARMm/VC | 9.9 | 17.3 | 0.96 | 0.99 | -- | -- |
| Force-field optimized structures | ||||||
| OPLS-2005 | 32.0 | 43.3 | 1.26 | 0.97 | 2.0 | 0.4 |
| AMBER* | 16.8 | 18.4 | 0.97 | 0.98 | 2.7 | 1.2 |
| MMFFs | 17.2 | 19.3 | 1.02 | 0.98 | 3.3 | 0.5 |
| MM3*b | 20.2 | 28.2 | 1.11 | 0.98 | 2.8 | -- |
| CHARMm/VC | 24.0 | 27.4 | 0.96 | 0.97 | 2.0 | 0.5 |
a
m and R2 are slope and correlation coefficient respectively, obtained from linear regression fitting.
b
MM3* calculations do not include imidazolium containing complexes.
c
Root-mean-squared deviation (RMSD) was computed with respect to the quantum optimized structures.