TABLE 3.
Formation free energies of oligomers
| Oligomeric state | Monomer | Dimer | Trimer | Tetramer |
|---|---|---|---|---|
| Mean fraction* | 0.05 (0.01) | 0.14 (0.01) | 0.06 (0.03) | 0.75 (0.03) |
| Concentration (mM) | 12.2 (0.2) | 16.4 (0.8) | 4.6 (2.0) | 43.7 (2.0) |
| Corrected conc. (mM) | 3.1 (0.1) | 2.7 (0.2) | 1.2 (0.7) | 43.7 (2.0) |
| ΔG (kcal/mol) | 0.00 | −3.1 (0.1) | −5.9 (0.2) | −11.1 (0.1) |
| ΔGp (kcal/mol/peptide) | −1.6 (0.1) | −2.0 (0.2) | −2.8 (0.1) | |
| ΔΔG (kcal/mol) | −3.1 (0.1) | −2.8 (0.2) | −5.2 (0.2) |
Free energies were estimated based on ΔGn = −RT ln Kn where Kn is the nth formation constant, ΔGp is the free energy per peptide, and ΔΔG is the free energy difference between the oligomeric states in the last 5.0 ns. Standard deviations are in parentheses.
*
Fraction of peptides in respective oligomeric states.