. 2022 Sep 6;9:954638. doi: 10.3389/fmolb.2022.954638

TABLE 4.

$Δ Δ G_{L_{1} \to L_{2}}^{bind}$ in kcal/mol for the alchemical transformations of l51a into the two tautomeric forms of ligand l51b/l51bt of the FXa dataset. TF denotes results obtained with transformato. Values for $Δ Δ G_{L_{1} \to L_{2}}^{AMBER}$ and $Δ Δ G_{L_{1} \to L_{2}}^{exp}$ were taken from Hu et al. (2016).

Mutation	$Δ Δ G_{L_{1} \to L_{2}}^{T F}$	$Δ Δ G_{L_{1} \to L_{2}}^{AMBER}$	$Δ Δ G_{L_{1} \to L_{2}}^{\exp}$
l51a → l51b (CGenFF charges)	−1.23 ± 0.3	1.44 ± 0.2	−1.45
l51a → l51b (AMBER charges)	0.76 ± 0.3	1.44 ± 0.2
l51a → l51bt (CGenFF charges)	−1.07 ± 0.3	−1.19 ± 0.1
l51a → l51bt (AMBER charges)	−0.56 ± 0.1	−1.19 ± 0.1