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Estimation of absolute configurational entropy by quasiharmonic analysis. Spro(complex), Slig(complex), and Slig(solvent) represent the entropy contributions of α-carbons of the Grb2 SH2 in solvated complex, ligands in solvated complex and unbound ligands in solvent, respectively. All the entropy contributions are in cal/mol/K.
| Spro(complex) | Slig(complex) | Slig(solvent) | |
|---|---|---|---|
| fpYVN | 822.37 | 353.80 | 448.07 |
| fpYIN | 814.78 | 345.58 | 444.43 |
| cpYVN | 831.80 | 358.08 | 557.30 |
| cpYIN | 818.00 | 350.00 | 563.84 |
