Table 3.

Computed thermodynamic parameters of the dimerization of the GCN4 dimer at 300 K.

$\mathrm{\Delta }{G}_b^{\circ }$ a	ΔEbb	$\mathrm{\Delta }{G}_{\mathit{rearg}}^{\circ }$ c	ΔEreorgd	$-T\mathrm{\Delta }{S}_b^{\circ }$ e
−7.5 ± 0.3	−61.4 ± 0.9	53.8 ± 1.0	7.3 ± 1.0	46.4 ± 0.4

All values in kcal/mol.

^aUncertainty estimated as the change in computed binding free energy in the second half of the trajectory, see Fig. 5.

^bAverage effective interaction energy between the two monomers at λ = 1; the uncertainty is the standard error of the mean.

^c $\mathrm{\Delta }{G}_{\text{reorg}}^{\circ }=\mathrm{\Delta }{G}_b^{\circ }-\mathrm{\Delta }{E}_b$; uncertainty computed by error propagation.

^d $\mathrm{\Delta }{E}_{\text{reorg}}=\mathrm{\Delta }{G}_{\text{reorg}}^{\circ }-T\mathrm{\Delta }{S}_b^{\circ }$; uncertainty computed by error propagation.

^e $\mathrm{\Delta }{S}_b^{\circ }$ computed by finite difference from the binding free energies at 300 and 315 K; uncertainty computed by error propagation.