Table 3.
Binding energy (kcal/mol) of alamethicin at various peptide/lipid molar ratios
| nP/nL | ΔEIMM1 | ΔELAT | ΔECOM | EBINDING |
|---|---|---|---|---|
| 0.01 | −7.6/−7.0 | 1.5/−7.1 | 0.0/0.1 | −6.1/−14.0 |
| 0.02 | −7.5/−7.0 | 1.5/−7.2 | 0.1/0.3 | −5.9/−13.9 |
| 0.03 | −7.5/−7.1 | 1.5/−7.0 | 0.1/0.4 | −5.9/−13.8 |
| 0.04 | −7.6/−7.0 | 1.5/−7.1 | 0.2/0.5 | −5.9/−13.6 |
| 0.05 | −7.5/−7.1 | 1.5/−7.1 | 0.2/0.7 | −5.8/−13.5 |
| 0.06 | −7.6/−7.1 | 1.5/−7.0 | 0.3/0.8 | −5.9/−13.3 |
| 0.07 | −7.6/−7.2 | 1.5/−7.1 | 0.3/1.0 | −5.8/−13.2 |
| 0.08 | −7.6/−7.2 | 1.5/−7.0 | 0.3/1.1 | −5.8/−13.1 |
| 0.09 | −7.5/−7.2 | 1.5/−7.0 | 0.4/1.2 | −5.7/−13.0 |
| 0.10 | −7.6/−7.2 | 1.5/−7.0 | 0.4/1.4 | −5.6/−12.8 |
The first number is for the transmembrane orientation and the second for the interfacial orientation. EBINDING = ΔEIMM1 + ΔELAT + ΔECOM, where Δ denotes the transfer from water to membrane. The average standard deviation is ∼0.1 kcal/mol.