Table 6. Molecular mechanics and solvation free energy analysis for the TAR–argininamide complex and free TAR.
| Contribution | Complex (AB) | Bound TAR (A) | Free TAR (fA) | ARM (B) | Binding energies | |
|---|---|---|---|---|---|---|
| mean (± SD) | mean (± SD) | mean (± SD) | mean (± SD) | [AB – (B + A)] mean (± SD) | [AB – (fB + fA)] mean (± SD) | |
| EBADH | 1400 (20.0) | 1371 (19.0) | 1365 (19.0) | 30 (4.7) | 0 (0.0) | 7 (28.0) |
| Evan der Waals | –267 (15.0) | –245 (15.0) | –231 (16.0) | 1 (0.9) | –23 (2.5) | –37 (21.0) |
| Eelectrostatics | 793 (67.0) | 2471 (85.0) | 2001 (180.0) | –146 (3.6) | –1532 (26.0) | –1057 (192.0) |
| EMM total | 1926 (68.0) | 3597 (87.0) | 3134 (177.0) | –116 (3.5) | –1555 (27.0) | –1087 (190.0) |
| GPB | –8925 (62.0) | –10244 (84.0) | –9792 (175.0) | –229 (2.6) | 1547 (29.0) | 1091 (185.0) |
| Gnp | 31 (0.3) | 31 (0.4) | 32 (0.9) | 3.1 (0.2) | –3.7 (0.2) | –5 (0.9) |
| G(PB+electrostatics) | –8132 (16.0) | –7772 (16.0) | –7791 (16.0) | –375 (2.4) | 15 (5.1) | 34 (23.0) |
| Gsolvation | –8894 (62.0) | –10212 (84.0) | –9759 (175.0) | –226 (2.6) | 1543 (29.0) | 1086 (185.0) |
| G(MM+solv) | –6968 (19.0) | –6615 (19.0) | –6625 (18.0) | –341 (3.2) | –11.7 (4.0) | –1 (26.0) |
Average values (means ± SD) of the different components are reported. The results for the free ligand (fB) are not reported since they only differ slightly from the bound ligand energies.