Table 2.
Peptide adsorption energies for 19 repeat peptide sequences calculated from molecular model simulations on the (001) HA face and the [010] step on (001) HA face for both charged and neutral peptides
| Adsorption on (001) plane |
Adsorption on [010] step on (001) plane |
||||||
|---|---|---|---|---|---|---|---|
| rank | peptide | peptide adsorption energy, kcal/mol | pI | rank | peptide | peptide adsorption energy, kcal/mol | pI |
| Neutral peptides | |||||||
| 1 | vtkhlnqisqsy1 | –336.9 | 9.7 | 1 | gtlseklrdtha | –727.9 | 7.8 |
| 2 | vnysmeiplvps | –304.9 | 3.3 | 2 | vnysmeiplvps | –713.9 | 3.3 |
| 3 | alssssntttrv | –288.1 | 11.1 | 3 | vtkhlnqisqsy1 | –705.6 | 9.7 |
| 4 | idtfymstmshs1 | –284.4 | 4.9 | 4 | idtfymstmshs1 | –696.5 | 4.9 |
| 5 | apwhlssqysrt1 | –279.6 | 9.9 | 5 | talatsstydph | –688.0 | 4.9 |
| 6 | gtlseklrdtha | –275.7 | 7.8 | 6 | alssssntttrv | –684.0 | 11.1 |
| 7 | talatsstydph | –266.8 | 4.9 | 7 | altlhpqpldhp1 | –683.9 | 6.0 |
| 8 | hgevprfhavhl | –260.7 | 8.1 | 8 | apwhlssqysrt1 | –680.8 | 9.9 |
| 9 | nmnthihkdrpp1 | –249.5 | 10.1 | 9 | stlpiphefsre1 | –677.3 | 5.3 |
| 10 | gapalstpplsr | –247.5 | 11.1 | 10 | hnffpetpssgp | –657.3 | 5.1 |
| 11 | stlpiphefsre1 | –239.3 | 5.3 | 11 | hhnvhlltsgnq | –654.8 | 8.1 |
| 12 | sslgltvssimy1 | –233.9 | 5.9 | 12 | hgevprfhavhl | –653.6 | 8.1 |
| 13 | hnpkamfygvns | –231.0 | 9.7 | 13 | wssgmtpdtgap | –622.1 | 3.1 |
| 14 | yqtsspakqsvg | –227.5 | 9.7 | 14 | qnmmspiegvri | –610.7 | 7.0 |
| 15 | qnmmspiegvri | –223.2 | 7.0 | 15 | nmnthihkdrpp1 | –598.2 | 10.1 |
| 16 | hhnvhlltsgnq | –209.0 | 8.1 | 16 | sslgltvssimy1 | –590.8 | 5.9 |
| 17 | hnffpetpssgp | –197.6 | 5.1 | 17 | gapalstpplsr | –582.7 | 11.1 |
| 18 | wssgmtpdtgap | –190.6 | 3.1 | 18 | yqtsspakqsvg | –569.0 | 9.7 |
| 19 | altlhpqpldhp1 | –187.1 | 6.0 | 19 | hnpkamfygvns | –564.7 | 9.7 |
| Charged peptides | |||||||
| 1 | alssssntttrv | –388.3 | 11.1 | 1 | idtfymstmshs1 | –872.0 | 4.9 |
| 2 | stlpiphefsre1 | –269.4 | 5.3 | 2 | talatsstydph | –848.7 | 4.9 |
| 3 | idtfymstmshs1 | –263.1 | 4.9 | 3 | wssgmtpdtgap | –848.3 | 3.1 |
| 4 | talatsstydph | –260.7 | 4.9 | 4 | hnffpetpssgp | –822.7 | 5.1 |
| 5 | altlhpqpldhp1 | –251.3 | 6.0 | 5 | stlpiphefsre1 | –794.8 | 5.3 |
| 6 | apwhlssqysrt1 | –248.8 | 9.9 | 6 | altlhpqpldhp1 | –713.4 | 6.0 |
| 7 | hnffpetpssgp | –239.7 | 5.1 | 7 | hhnvhlltsgnq | –704.5 | 8.1 |
| 8 | wssgmtpdtgap | –212.3 | 3.1 | 8 | hgevprfhavhl | –629.2 | 8.1 |
| 9 | qnmmspiegvri | –205.2 | 7.0 | 9 | qnmmspiegvri | –620.0 | 7.0 |
| 10 | hhnvhlltsgnq | –190.5 | 8.1 | 10 | sslgltvssimy1 | –586.2 | 5.9 |
| 11 | gapalstpplsr | –179.5 | 11.1 | 11 | apwhlssqysrt1 | –545.6 | 9.9 |
| 12 | sslgltvssimy1 | –178.8 | 5.9 | 12 | vnysmeiplvps | –507.9 | 3.3 |
| 13 | gtlseklrdtha | –173.0 | 7.8 | 13 | vtkhlnqisqsy1 | –495.2 | 9.7 |
| 14 | nmnthihkdrpp1 | –160.6 | 10.1 | 14 | gtlseklrdtha | –471.2 | 7.8 |
| 15 | vtkhlnqisqsy1 | –145.2 | 9.7 | 15 | nmnthihkdrpp1 | –470.2 | 10.1 |
| 16 | hgevprfhavhl | –136.8 | 8.1 | 16 | hnpkamfygvns | –421.0 | 9.7 |
| 17 | hnpkamfygvns | –114.7 | 9.7 | 17 | yqtsspakqsvg | –419.7 | 9.7 |
| 18 | yqtsspakqsvg | –113.4 | 9.7 | 18 | alssssntttrv | –405.8 | 11.1 |
| 19 | vnysmeiplvps | 0.0 | 3.3 | 19 | gapalstpplsr | 0.0 | 11.1 |
pI = Isoelectric points.
1
Clone ran in ELISA.