. 2017 Oct 31;7:14428. doi: 10.1038/s41598-017-14560-0

Table 1.

Difference in binding free energy to human ST6Gal I of proposed ST inhibitors.

Alchemical Transformation	ΔΔG_b		ΔΔH_b ^c	−TΔΔS_b ^c
Alchemical Transformation	288 K^a	298 K^b	—	—
2 → 4	−1.1 ± 0.8	−1.7 ± 0.4	10 ± 30	−20 ± 30
2 → 3	−0.3 ± 0.3	−1.4 ± 0.9	40 ± 30	−40 ± 30
4 → 3	−0.7 ± 1.0	−0.5 ± 0.3	−10 ± 30	10 ± 30

Running average of ΔΔG_b (kcal/mol) calculated at ^a288.15 K and ^b298.15 K, error reported is the SEM. ^cThe ΔΔH_b (kcal/mol) and −TΔΔS_b (kcal/mol) are calculated through finite-temperature difference from the ΔΔG_b values for both the simulations carried out at 288.15 K and 298.15 K. The values reported are those for 298.15 K, error reported is the SEM.