Table II.
Free energy terms used in calculating the absolute free energy for di-alanine and tetra-alanine. The table gives free energy values in kcal/mole, as well as two standard deviations (in parentheses) based on 20 independent calculations.
| Free energy terms for di-alanine from Eq. (26) and for tetra-alanine from Eq. (27) | |||
|---|---|---|---|
| Di-alanine | Tetra-alanine | ||
| Term | Estimate [kcal/mol] | Term | Estimate [kcal/mol] |
| FAce | 14.783(0.003) | FAce | 14.783(0.003) |
| FAla | 33.326(0.015) | FAla | 33.326(0.015) |
| FNme | 16.574(0.003) | FNme | 16.574(0.003) |
| ΔFAce→Ala | −0.801(0.002) | ΔFAce→Ala1 | −0.801(0.002) |
| ΔFAla→Ala | −0.771(0.014) | ΔFAla1→Ala2 | −0.774(0.013) |
| ΔFAla→Nme | −0.499(0.013) | ΔFAla2→Ala3 | −0.774(0.012) |
| ΔFnonbonded | −0.809(0.031) | ΔFAla3→Ala4 | −0.771(0.014) |
| ΔFAla4→Nme | −0.498(0.009) | ||
| ΔFnonbonded | −1.986(0.284) | ||
| Fphys | 95.128(0.057) | Fphys | 159.057(0.293) |