Table 5.
Statistical analysis of base-water interaction energies and minimum interaction distances with Drude-2013 and the new Drude force field relative to QM MP2/6-31G*//RIMP2/cc-pVQZ data.
| Drude-2013 | Drude-New | ||||
|---|---|---|---|---|---|
|
| |||||
| ΔIE (kcal mol-1)a | Δr (Å)b | ΔIE (kcal mol-1) | Δr (Å) | ||
| Me-Ade | Avg. Diff.c | -0.57 | -0.05 | -0.43 | -0.01 |
| AUEd | 1.04 | 0.15 | 0.66 | 0.13 | |
| RMSDe | 1.30 | 0.18 | 0.79 | 0.16 | |
|
| |||||
| Me-Cyt | Avg. Diff. | -0.40 | -0.05 | -0.20 | 0.00 |
| AUE | 0.78 | 0.09 | 0.81 | 0.11 | |
| RMSD | 1.08 | 0.14 | 1.04 | 0.14 | |
|
| |||||
| Me-Gua | Avg. Diff. | -0.23 | -0.04 | -0.15 | -0.01 |
| AUE | 0.74 | 0.13 | 0.54 | 0.13 | |
| RMSD | 0.85 | 0.17 | 0.63 | 0.17 | |
|
| |||||
| Me-Thy | Avg. Diff. | -0.36 | -0.07 | -0.04 | 0.01 |
| AUE | 0.80 | 0.10 | 0.81 | 0.08 | |
| RMSD | 1.30 | 0.13 | 1.00 | 0.10 | |
a
Difference in interaction energy between QM value and the result of the calculation with the Drude force field.
b
Difference in minimum interaction distance between QM value and the result of the calculation with the Drude force field.
c
Average difference for all interactions.
d
Absolute unsigned error for all interactions.
e
Root-mean-square difference for all interactions.