Table 2 Binding free energy (BFE) calculation using g_mmpbsa tool.

From: Investigating the novel-binding site of RPA2 on Menin and predicting the effect of point mutation of Menin through protein–protein interactions

Models

Van der Waal energy (kJ/mol)

Electrostattic energy (kJ/mol)

Polar solvation energy (kJ/mol)

SASA energy (kJ/mol)

Binding energy (kJ/mol)

RPA2_menin Model 8

− 353.529 ± 10.412

− 1349.537 ± 40.152

1553.497 ± 43.766

− 55.167 ± 1.584

− 205.624 ± 12.215

RPA2_menin Model28

− 535.610 ± 3.505

− 856.557 ± 9.677

1290.803 ± 13.395

− 75.780 ± 0.435

− 177.382 ± 8.583

RPA2_menin Model9

− 558.575 ± 5.270

− 404.754 ± 10.653

1264.022 ± 15.190

− 77.573 ± 0.617

223.018 ± 9.929

S606F mutation

 Mut_RPA2_menin Model 8

− 339.500 ± 2.222

− 886.614 ± 9.259

1036.546 ± 10.594

− 50.276 ± 0.316

− 240.040 ± 9.474

 Mut_RPA2_menin Model28

− 552.380 ± 4.404

− 763.827 ± 11.155

1312.262 ± 12.183

− 76.414 ± 0.443

− 79.790 ± 8.385

  1. Energy kJ/mol ± sd error.
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