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Table 4 NMR/NAMFIS and X-ray structure determined conformations of Taxol evaluated energetically by semiempirical methods; Relative energies, kcal/mol

From: Calculated conformer energies for organic molecules with multiple polar functionalities are method dependent: Taxol (case study)

 

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

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