Table 2.
Electrostatic and interaction energies between BMP-7 and HA surfaces.
| Systems | ELEC Kcal·mol−1 | Interaction energy Kcal·mol−1 | Main absorbed residues after the MD simulation |
|---|---|---|---|
| Flat-HA-BMP-7 | −1883.96 | −1873.59 | ASP27 GLU70 |
| Groove1a-HA-BMP-7 | −2053.36 | −2029.57 | ASP27 ASP91 GLU70 |
| Groove2a-HA-BMP-7 | −2210.45 | −2166.63 | ASP27 ASP91 GLU70 |
| Groove3a-HA-BMP-7 | −1580.31 | −1560.77 | ASP91 GLU33 VAL60 |
| Concave1a1b-HA-BMP-7 | −3171.04 | −3177.8 | ASP27 ASP92 LIE30 GLU70 |
| Concave2a1b-HA-BMP-7 | −4720.71 | −4660.49 | ASP6 ASP27 ASP92 GLU1 GLU33 |
| Concave2a2b-HA-BMP-7 | −3770.16 | −3738.27 | ASP6 ASP27 GLU33 |
| Pillar1a1b-HA-BMP-7 | −2965.53 | −2924.22 | ASP6 ASP22 ASP27 GLU33 GLU70 |
| Pillar2a1b-HA-BMP-7 | −4157.33 | −4098.97 | ASP6 ASP22 GLU15 GLU33 GLU70 |
| Pillar2a2b-HA-BMP-7 | −3511.39 | −3442.33 | ASP6 ASP27 GLU15 GLU70 SER50 TYR51 |
| Flat-HA-BMP-7-derived-peptide | −236.46 | −241.04 | GLN2 ASN4 |
| Groove2a-HA-BMP-7-derived-peptide | −411.07 | −408.40 | LYS1 GLN2 ASN4 |
| Concave2a1b-HA-BMP-7-derived-peptide | −1213.18 | −1200.36 | LYS1 ASN4 ASP12 |
| Pillar2a1b-HA-BMP-7-derived-peptide | −918.35 | −904.65 | ASP12 ASP13 GLN2 LYS1 |
| Flat-HA-BMP-7-no water | −7407.30 | −7349.66 | Many residues |
| Flat-HA-BMP-7-derived-peptide-no-water | −2861.26 | −2825.55 | Many residues |