Table 6.
AzFC | AzSD | AzOD (corrected)a | AzOD (exp)b | Total | Total (exp) | |
---|---|---|---|---|---|---|
C112D | ||||||
Monodentate | −65 | 328 | 67 | 330 | 471 | |
Bidentate | −300 | −497 | 403 | −394 | ||
| ||||||
C112D/M121L | ||||||
Monodentate | −213 | −422 | 484 | −151 | 303 | |
Bidentate | −253 | −487 | 485 | −255 | ||
| ||||||
C112D/M121F | ||||||
Monodentate | −282 | −476 | 529 | −229 | 309 | |
Bidentate | −283 | −450 | 503 | −230 | ||
| ||||||
Wild-Type | ||||||
QM/MM | −210 | −373 | 441 | −142 | 172 |