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| Van der Waals contribution (kcal mol−1) | Electrostatic energy contribution (kcal mol−1) | Electrostatic contribution to the solvation free energy (kcal mol−1) | ΔGtotal (kcal mol−1) | |
|---|---|---|---|---|
| EGCG binding at HS2 | −40.11 | −67.86 | 91.08 | −20.89 |
| EGCG binding at HS3 | −32.96 | −88.60 | 112.24 | −15.16 |
