Research Article
Density Functional Theory Study on Metal-Binding Energies for Human Serum Transferrin-Metal Complexes
Table 2
Binding energies and binding constants (experimental data).
| | Intrinsic binding energy | Solvation energy | Real binding energy | Binding constant (Experimental data)* | | (kcal/mol) | (kcal/mol) | (kcal/mol) | | |
| Fe(III) | −2192 | −783 | −1409 | 21.4 | 20.3 | Ga(III) | −2587 | −1196 | −1391 | 19.7 | 18.8 | Al(III) | −2105 | −797 | −1308 | 13.5 | 12.5 | Cu(II) | −1499 | −357 | −1142 | 12.3 | 11.1 | Zn(II) | −1550 | −480 | −1069 | 5.7 | 4.3 | Ni(II) | −1379 | −457 | −922 | 4.1 | 3.2 |
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and : binding constants (M−1) to the N-site and C-site, not respectively [6].
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