Table 2 MM/PBSA binding free energy of GTP with GTPase domain Mx protein from Rohu.

From: Molecular cloning, GTP recognition mechanism and tissue-specific expression profiling of myxovirus resistance (Mx) protein in Labeo rohita (Hamilton) after Poly I:C induction

Energetic terms

van der Waal energy

Electrostatic energy

Polar solvation energy

SASA energy

Binding energy

Energy (kJ/mol)

−246.207 ± 0.596

−1076.413 ± 2.704

1343.902 ± 2.576

−20.881 ± 0.027

−153.371 ± 1.784

  1. The energetic terms were derived using 500 snapshots from the equilibrated portion of trajectory (70–100 ns).
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