TABLE 5.
Comparison of binding constants extracted from simulated isotherms and simulated equilibrium dialysis with theoretical binding constants for three-dimensional simulations
| Simulations
|
Theoretical integrals
|
|||||
|---|---|---|---|---|---|---|
| ɛ | Kisotherm | Kdialysis | KBoltzmann,ex | KBoltzmann,kT | KBoltzmann,cut | KMayer |
| −4.1 | 78.8 | −467 | 59.8 | 26.5 | 1690 | −457 |
| −5.1 | 117 | −418 | 104 | 70.9 | 1740 | −412 |
| −7.7 | 1470 | 844 | 1410 | 1350 | 3020 | 867 |
ɛelec: parameter determining strength of r−3 interaction (Eq. 21). KBoltzmann,cut: integral of the Boltzmann factor to the 6.5u cutoff of the ligand-receptor potential. See previous tables and text for other symbols.