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. 2024 Dec 9;20(24):11013–11031. doi: 10.1021/acs.jctc.4c01145

Table 3. Relative Binding Free Energies (RBFEs) (in Kcal Mol–1) for Ligand Pairs Studied Here.

system ligands RBFEcalc.a RBFEexp.
thrombin B5–B1a –0.97 ± 0.4 –0.6141
scytalone dehydratase C3d-C5d –1.59 ± 0.5 –1.9839
factor Xa IID-IIE –2.46 ± 0.5 –1.9842
BACE1 C4j-C4b 0.32 ± 0.6 –0.6143
BTK S8–S11 –4.08 ± 0.7 –1.9144
a

Uncertainties are calculated over three simulation repeats.