Table 1. Some basic properties of the eight simulations.
| System | Tm, K | v, 300 K | w, 300 K | ΔH, kcal/mol | ΔS, cal/mol per K | ΔCv, cal/mol per K |
|---|---|---|---|---|---|---|
| A21 in TIP3P (parm94) | 361 (14) | 0.30 (0.02) | 1.68 (0.04) | -0.23 (0.21) | 0.20 (0.5) | -10.9 (1.6) |
| Fs in TIP3P (parm94) | 393 (20) | 0.27 (0.05) | 2.12 (0.18) | -0.72 (0.13) | -0.9 (0.4) | -4.0 (1.1) |
| A21 in TIP3P(parm-mod) | 258 | 0.059 (0.006) | 1.12 (0.01) | -0.58 (0.06) | -1.7 (0.2) | 0.2 (1.0) |
| Fs in TIP3P (parm-mod) | 342 (8) | 0.13 (0.03) | 1.67 (0.10) | -0.88 (0.15) | -2.0 (0.5) | 1.2 (1.3) |
| A21 in GB/SA (parm94) | 399 (6) | 0.89 (0.02) | 3.25 (0.03) | -1.39 (0.01) | -2.36 (0.03) | 0.0 (0.1) |
| Fs in GB/SA (parm94) | 380 (5) | 0.79 (0.02) | 2.20 (0.03) | -0.47 (0.01) | -0.02 (0.04) | -4.2 (0.3) |
| A21 in GB/SA (parm-mod) | 432 (3) | 1.63 (0.08) | 4.63 (0.16) | -1.48 (0.01) | -0.02 (0.04) | -4.2 (0.3) |
| Fs in Gb/SA (parm-mod) | 431 (2) | 1.57 (0.07) | 4.03 (0.12) | -1.23 (0.02) | -1.56 (0.04) | -4.5 (0.02) |
Tm is the denaturation temperature measured as the temperature at which half of the possible native α-helical hydrogen bonds are formed. v is the Lifson—Roig helix nucleation parameter at 300 K (smaller values indicate a large nucleation penalty). w is the Lifson—Roig helix propagation parameter at 300 K. ΔH, ΔS, and ΔCv are the energy, entropy, and heat capacity changes, respectively, for helix formation on a per-residue basis found by fitting the variation of w with temperature as described in Methods.