Table 2 NMR/NAMFIS and X-ray structure determined conformations of Taxol evaluated energetically by six force fields in the gas phase and two solvation continuum models; Relative energies, kcal/mol.a
MMFF | AMBER* | MM2* | MM3* | MM3(96) | MM3(2000) | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Gas | CHC13 | H2O | Gas | CHC13 | H2O | Gas | CHC13 | H2O | Gas | CHC13 | H2O | Gas | Gas | |
1 | 0.0 | 4.2 | 1.1 | 4.1 | 4.4 | 4.5 | 4.8 | 3.1 | 0.0 | 5.9 | 2.0 | 1.6 | 4.2 | 3.5 |
2 | 5.8 | 8.9 | 7.5 | 4.0 | 8.1 | 8.0 | 6.6 | 2.4 | 5.4 | 0.0 | 0.0 | 2.5 | 0.0 | 0.0 |
3 | 1.5 | 6.6 | 6.6 | 8.1 | 2.0 | 0.0 | 8.8 | 6.0 | 4.7 | 10.4 | 9.1 | 6.1 | 16.0 | 15.2 |
4 | 0.0 | 0.0 | 0.0 | 2.5 | 0.0 | 3.9 | 0.0 | 0.0 | 5.8 | 2.1 | 0.6 | 2.4 | 4.9 | 3.6 |
5 | 3.6 | 6.0 | 1.7 | 1.2 | 0.1 | 0.5 | 3.5 | 0.6 | 3.9 | 3.3 | 1.4 | 0.0 | 1.5 | 0.9 |
6b | 2.5 | 6.9 | 6.0 | 0.0 | 1.4 | 1.5 | 4.8 | 1.9 | 6.2 | 5.6 | 2.7 | 1.4 | 1.8 | 1.2 |
7b | 2.1 | 5.6 | 6.3 | 5.4 | 5.6 | 7.3 | 11.3 | 5.0 | 11.9 | 12.8 | 8.5 | 8.3 | 4.3 | 6.8 |