TABLE 3.

Results from molecular dynamics free energy simulation for shifts of pK_a values of Asp²⁶ and Asp²⁰ in thioredoxin

	Model	Asp26	Asp20
Run length (ns)	6	18	18
∂G/∂λ(λ = 0.11270)	10.1	3.5	12.3
∂G/∂λ(λ = 0.5)	−43.6	−35.5	−42.5
∂G/∂λ(λ = 0.88279)	−101.8	−83.2	−102.3
ΔG	−44.9	−39.8	−43.9
ΔΔG		5.0	1.0
ΔΔG*		9.1	1.7
ΔΔG(expt)		4.8	0.0

All energies are in kcal/mol.

^*Result from Simonson et al. (30) using the AMBER force field.