Table 1. Sequences, Lipid Bilayer Composition, Number of Replicas, pH range, and Calculated and Experimental Values for Each Simulated TM Peptide.
| name | sequence | membrane | no. of replicas (pH range) | pKa |
|---|---|---|---|---|
| K12 | acetyl-GGALY(LA)3K(AL)3WLAGA-amide | DOPC | 8(2–9) | 5.7 ± 0.2(<7)b |
| K14 | acetyl-GGALY(LA)4K(AL)2WLAGA-amide | DOPC | 8(2–9) | 5.6 ± 0.2(6.8)b |
| H12 | acetyl-GGALY(LA)3H(AL)3WLAGA-amide | DOPCa | 9(0–8) | 4.0 ± 0.1 |
| H14 | acetyl-GGALY(LA)4H(AL)2WLAGA-amide | DOPCa | 9(0–8) | 4.5 ± 0.3 |
| E12 | acetyl-GGALY(LA)3E(AL)3WLAGA-amide | DLPCa | 9(5–13) | 9.8 ± 0.1 |
| E14 | acetyl-GGALY(LA)4E(AL)2WLAGA-amide | DLPCa | 9(5–13) | 9.7 ± 0.1 |
| D12 | acetyl-GGALY(LA)3D(AL)3WLAGA-amide | DLPCa | 9(5–13) | 9.4 ± 0.2 |
| D14 | acetyl-GGALY(LA)4D(AL)2WLAGA-amide | DLPCa | 9(5–13) | 9.4 ± 0.2 |
a
Carboxyl group is substituted with ether.
b
Experimental values in parentheses taken from ref (10).