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The free energy of restraining the conformation of C8-substituted GTP analogs to a conformational range 
in water
|
 (kJ mol−1) |
 (kJ mol−1) |
|
|---|---|---|---|
| GTP | 50% | 1.7 | 0.0 |
| 8-F-GTP | 48% | 1.8 | 0.1 |
| 8-Cl-GTP | 18% | 4.2 | 2.5 |
| 8-Br-GTP | 3.3% | 8.4 | 6.7 |
| 8-CH3-GTP | 4.0% | 8.0 | 6.2 |
The free energy values 
are calculated from the populations 
. A comparison of the relative free energies with respect to GTP, 
, indicates a significant contribution to the total relative binding affinity, 
(Table 1)
