Table 2.
Total free-energy cost Δμbulk (with respect to the bulk solution reference) for inserting single water molecules in the first solvation shell of the polymer (with εb = 1.0 kJ/mol) in pure water, 1 M TMAO and 7 M urea (in units of kcal/mol), and average number of water molecules in the polymer first hydration shell Nk. Standard deviations are given within parentheses.
| System | Δμbulk | < Nk > | |
|---|---|---|---|
| pure water | |||
| collapsed | −0.17(0.04) | 73.8 | |
| extended | −0.15(0.02) | 111.3 | |
|
| |||
| TMAO | |||
| collapsed | −0.08(0.05) | 66.9 | |
| extended | −0.11(0.04) | 106.6 | |
|
| |||
| urea | |||
| collapsed | −0.13(0.14) | 33.0 | |
| extended | −0.17(0.31) | 43.5 | |