Table 2 ΔGb summary of the integrin α5β1with PPPy at different times during the simulation trajectories.
Integrin α5β1-PPPy-X | ΔGsolv (kJ/mol) | ΔGcoul (kJ/mol) | ΔGnon-elec (kJ/mol) | ΔGba (kJ/mol) | |
|---|---|---|---|---|---|
| cluster1 | 88 | −313 | −25 | −251 |
cluster2 | −6 | −60 | −24 | −90 | |
| cluster1 | 72 | −11 | −25 | 36 |
cluster2 | 116 | −19 | −24 | 72 | |
| cluster1 | 92 | 1 | −25 | 68 |
cluster2 | 134 | 4 | −25 | 113 | |
| cluster1 | 58 | −7 | −24 | 27 |
cluster2 | 126 | −7 | −24 | 95 | |
| cluster1 | 76 | 3 | −24 | 54 |
cluster2 | 51 | −2 | −24 | 25 | |
| cluster1 | 12 | −1 | −24 | −13 |
cluster2 | 140 | −0.1 | −23 | −116.9 | |
| cluster1 | 63 | −8 | −24 | 31 |
cluster2 | 117 | −2 | −23 | 91 | |
