Table 1.
Decomposition of amprenavir's change in configurational entropy upon binding, calculated via submatrices of the covariance matrices of the dominant free and bound energy wells
| R/T | Tors | Angle | Stretch | |
|---|---|---|---|---|
| Free | ||||
| R/T | −7.07 | 0 | 0 | 0 |
| Tors | 54.5 | 3.6 | 0.1 | |
| Angle | 78.1 | 1.0 | ||
| Stretch | 109.52 | |||
| Bound | ||||
| R/T | 7.02 | 1.5 | 0.8 | 0.08 |
| Tors | 61.6 | 4.1 | 0.13 | |
| Angle | 80.1 | 1.2 | ||
| Stretch | 109.55 | |||
| Difference | ||||
| R/T | 12.3 | 1.5 | 0.8 | 0.08 |
| Tors | 7.1 | 0.5 | 0.03 | |
| Angle | 2.0 | 0.2 | ||
| Stretch | 0.04 |
Entropy values multiplied by −T to yield free energy contributions in kcal/mol. R/T, rotational and translation part, including RT ln(8π2/C°) for the free ligand. Tors, torsional. Ang, angle bend. Stretch, bond stretch.
Off-diagonal terms are entropy changes caused by changes in correlations between classes of motions, e.g., Stors, stretchcorr = Stors, stretch − Stors − Sstretch. Lower triangle terms are not listed because the matrix is symmetric.