TABLE 4.
ΔSI calculated under “dS = 0.42 nm and ηS = 0.3665” for representative conformations of Met-enkephalin, the C-peptide, protein G, and barnase
| Peptide or protein (conformation) | Parameters | ΔSI/kB |
|---|---|---|
| Met-enkephalin (compact) | ECEPP/2 | −81 (7) |
| Met-enkephalin (extended) | ECEPP/2 | −88 (0) |
| C-peptide (native) | AMBER99 | −208 (30) |
| C-peptide (unfolded) | AMBER99 | −220 (18) |
| C-peptide (Extended) | AMBER99 | −238 (0) |
| C-peptide (native) | ECEPP/2 | −207 (28) |
| C-peptide (extended) | ECEPP/2 | −235 (0) |
| Protein G (native) | AMBER99 | −744 (135) |
| Protein G (unfolded) | AMBER99 | −879 (0) |
| Barnase (native) | AMBER99 | −1384 (280) |
| Barnase (unfolded) | AMBER99 | −1664 (0) |
The number in the parenthesis denotes the value relative to ΔSI/kB of the extended conformation (for Met-enkephalin and the C-peptide) or of the unfolded conformation (for protein G and barnase). For example, the TE of the solvent in which barnase is immersed is larger for the native structure by 280kB than for the unfolded conformation.