Table 1. Energy minimization of spike protein sequence to find out a stable conformation of protein.
|
Parameters |
Before Optimization |
After Optimization |
|
BackHbond |
-292.19 |
-294.70 |
|
SideHbond |
-96.10 |
-99.56 |
|
Energy_VdW |
-703.44 |
-703.06 |
|
Electro |
-27.33 |
-27.33 |
|
Energy_SolvP |
962.96 |
960.58 |
|
Energy_SolvH |
-908.69 |
-908.52 |
|
Energy_vdwclash |
82.40 |
74.35 |
|
Energy_torsion |
16.69 |
15.62 |
|
Backbone_vdwclash |
235.57 |
235.46 |
|
Entropy_sidec |
338.98 |
339.36 |
|
Entropy_mainc |
1037.52 |
1035.73 |
|
Water bonds |
0.00 |
0.00 |
|
Helix dipole |
-2.17 |
-2.17 |
|
Loop_entropy |
0.00 |
0.00 |
|
Cis_bond |
0.00 |
0.00 |
|
Disulfide |
-38.47 |
-38.47 |
|
Kn electrostatic |
-0.25 |
-0.25 |
|
Partial covalent interactions |
0.00 |
0.00 |
|
Energy_Ionisation |
0.17 |
0.15 |
|
Entropy Complex |
0.00 |
0.00 |
|
Total |
370.09 |
351.73 |