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Differences in first-order contributions to the configurational binding entropy, for ligands only (−TΔΔSij,bind), for binding site residues only (−TΔSB,ij), and for ligand and binding site combined (Sum). Results are computed with the combined (concatenated) parallel runs for each system (Runs A and B), and are presented as free energy contributions, in kcal/mol.
| −TΔΔSij,bind | −TΔSB,ij | Sum | |
|---|---|---|---|
| cV–fV | 1.62 | 5.50 | 7.12 |
| cQ–fQ | 3.29 | 5.01 | 8.30 |
| fQ–fV | −1.64 | −0.25 | −1.89 |
| cQ–cV | 0.03 | −0.75 | −0.71 |
