Figure 2.
Computed relative binding free‐energy difference, ΔΔG, of the alchemical conversion of NADH to ADP bound and unbound to GDH using TI is equal to −0.3 kcal/mol. Note that ΔΔG = ΔG 1 − ΔG 3 = ΔG 2 – ΔG 4
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