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Solvation free energies (ΔGsol) and association free energies (ΔGass) of drugs–CNT compounds
| Species | ΔG(sol) (kcal/mol) | ΔG(ass) (kcal/mol) |
|---|---|---|
| D(drug) | − 27.21 | – |
| CNT | − 8.882 | – |
| CNT-OH | − 109.38 | – |
| CNT-COOH | − 104.49 | – |
| CNT-D | − 73.53 | 37.438 |
| CNT-OH-D-CO | − 114.62 | − 21.97 |
| CNT-COOH-D-CO | − 119.77 | − 11.93 |
| CNT-OH-D-PY | − 60.25 | − 76.34 |
| CNT-COOH-D-PY | − 56.24 | − 75.46 |
