Table 2.
Free energy difference (in kcal = mol) of all cis PPI and all trans PPII [f(PPI)−f(PPII)], for 6−, 9−, and 13−mer Ace-(Pro)n-Nme, in vacuo, in implicit water, and in explicit solvents hexane and propanol (for 9-mer), obtained from ABMD simulations with different sets of collective variables
| Environment | (H,Rg) | (Ω,Rg) | (Ω,Λ) | Γ |
|---|---|---|---|---|
| 6-mer | ||||
| In vacuo | 5.12 | 5.22 | 6.02 | 5.63 |
| Water | 4.88 | 5.20 | 5.33 | 5.15 |
| 9-mer | ||||
| In vacuo | 1.05 | 1.42 | 1.24 | 1.52 |
| Water | 4.53 | 5.32 | 6.08 | 6.43 |
| Hexane | 18.13 | 19.68 | 20.12 | – |
| Propanol | −6.98 | −6.13 | −8.19 | – |
| 13-mer | ||||
| In vacuo | −7.21 | −6.22 | −6.65 | – |
| Water | 6.47 | 9.60 | 8.05 | – |
The fields marked by blank lines were not computed.