Table 4

NMR/NAMFIS and X-ray structure determined conformations of Taxol evaluated energetically by semiempirical methods; Relative energies, kcal/mol

AM1a
 PM3a


AM1//AMBER*
 AM1//AM1
 PM3//AMBER*
 PM3//PM3


gas
 CHCl3
 H2O
 gas
 CHCl3
 H2O
 gas
 CHCl3
 H2O
 gas
 CHCl3
 H2O
1
 3.7
 4.0
 5.3
 4.0
 2.0
 2.5
 4.6
 5.8
 7.6
 0.2
 3.8
 2.1
2
 1.8
 4.7
 5.1
 0.0
 0.8
 0.2
 2.4
 6.6
 7.7
 0.3
 6.9
 4.3
3
 9.3
 9.4
 11.5
 6.7
 4.7
 5.9
 8.5
 9.2
 11.5
 2.6
 5.7
 4.4
4
 1.7
 1.4
 4.7
 0.4
 2.1
 0.3
 2.8
 2.8
 6.1
 2.0
 4.4
 4.1
5
 1.4
 1.9
 2.2
 4.1
 2.5
 1.8
 1.3
 2.1
 2.4
 1.4
 4.6
 1.3
6
 0.0
 0.0
 0.0
 3.1
 0.9
 0.0
 0.0
 0.0
 0.0
 1.2
 3.7
 0.0
7
 2.8
 0.3
 4.3
 4.7
 0.0
 3.2
 3.8
 1.4
 5.4
 0.0
 0.0
 0.4

a AMSOL, PM3/SM5.4a [reference 18] Solvation energies calculated at AMBER* geometries.

Lakdawala et al. BMC Chemical Biology 2001 1:2   doi:10.1186/1472-6769-1-2