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Estimated Relative Binding Energies of Specific (Zif1) and Nonspecific (Zif2) Complexes from the MM/GBSA Approach
| Sequence | ΔΔEvdW (kcal mol−1) | ΔΔEes (kcal mol−1) | ΔΔGpol (kcal mol−1) | ΔΔGnonpol (kcal mol−1) | ΔΔGbinding (kcal mol−1) |
|---|---|---|---|---|---|
| Zif1-Zif2 | −3.1 ± 1.7 | −255.9 ± 9.0 | 226.3 ± 8.2 | −2.3 ± 0.0 | −35.0 ± 0.5 |
