Table 1.
Results for the eight perturbations (ΔΔG bind in kJ/mol) obtained at the MM level (using MBAR) for the NOA host.
| Transformation | OA Exp.44 | NOA MM calc. | OA13 MM calc. | NOA SQM/MM |
|---|---|---|---|---|
| MeBz→Bz | 9.0±0.5 | 15.71±0.02 | 15.94±0.05 | 2.0±1.3 |
| EtBz→MeBz | 1.7±0.5 | 3.28±0.02 | 1.02±0.08 | 3.8±1.0 |
| pClBz→Bz | 12.6±0.2 | 18.60±0.02 | 19.06±0.09 | 6.8±1.0 |
| mClBz→Bz | 6.4±0.3 | 6.81±0.03 | 6.11±0.12 | 4.5±1.0 |
| Hx→Bz | 7.9±0.4 | 15.60±0.05 | 13.14±0.32 | 0.0±1.1 |
| MeHx→Hx | 8.3±0.4 | 14.81±0.01 | 15.35±0.15 | 5.0±1.1 |
| Hx→Pen | 7.9±0.4 | 8.33±0.04 | 7.48±0.73 | 0.0±1.0 |
| Hep→Hx | 4.1±0.3 | 7.35±0.07 | 5.50±0.66 | 7.2±0.9 |
| MAD | 4.07±0.13 | 3.56±0.17 | 4.9±0.4 | |
| RMSD | 4.95±0.14 | 4.61±0.16 | 5.4±0.4 | |
| r 2 | 0.79±0.03 | 0.84±0.04 | 0.00±0.03 | |
| slope | 1.50±0.07 | 1.77±0.09 | 0.0±0.1 | |
| inter | 0.41±0.60 | −2.40±0.75 | 3.9±0.9 | |
| τr | 1.00±0.00 | 1.00±0.00 | 1.0±0.2 |
For comparison, calculated (BAR)13 and experimental44 results obtained with the full octa‐acid (OA) host are also included. For both NOA and OA, the presented calculated results are the average and standard error over the 15 or 10 independent simulations. In the last column, the SQM/MM results for the NOA host, obtained with ssEAc and 15 independent calculations are included. The six last rows give quality measures describing how well the calculations reproduce the experimental data of OA in the first column: The mean absolute deviation (MAD in kJ/mol), the root‐mean‐squared deviation (RMSD in kJ/mol), the correlation coefficient, the slope and intercept of the best correlation line, and Kendall's ranking correlation coefficient for only the eight considered transformations (τr).