Table 1. Relative Energies, Boltzmann Factor, and Equilibrium Mole Fraction of All Structurally Distinct Conformations of Folate.
conformation no. | relative energy (kcal) | Boltzmann factor | equilibrium mole fraction |
---|---|---|---|
1 | 0.36 | 0.55 | 0.17 |
2 | 2.94 | 0.01 | 0.00 |
3 | 2.34 | 0.02 | 0.01 |
4 | 2.93 | 0.01 | 0.00 |
5 | 3.42 | 0.00 | 0.00 |
6 | 1.65 | 0.06 | 0.02 |
7 | 2.52 | 0.01 | 0.00 |
8 | 2.71 | 0.01 | 0.00 |
9 | 3.09 | 0.01 | 0.00 |
10 | 6.83 | 0.00 | 0.00 |
11 | 0.39 | 0.51 | 0.16 |
12 | 2.91 | 0.01 | 0.00 |
13 | 1.20 | 0.13 | 0.04 |
14 | 4.17 | 0.00 | 0.00 |
15 | 0.46 | 0.46 | 0.15 |
16 | 2.19 | 0.02 | 0.01 |
17 | 7.47 | 0.00 | 0.00 |
18 | 3.82 | 0.00 | 0.00 |
19 | 1.20 | 0.13 | 0.04 |
20 | 1.77 | 0.05 | 0.02 |
21 | 4.44 | 0.00 | 0.00 |
22 | 6.18 | 0.00 | 0.00 |
23 | 2.68 | 0.01 | 0.00 |
24 | 0.00 | 1.00 | 0.32 |
25 | 3.58 | 0.00 | 0.00 |
26 | 1.18 | 0.14 | 0.04 |