Table 3 Ligand-receptor binding energy (Ebindtotal) and its components, the vdW interaction energy (EintvdW), the electrostatic interaction energy (Eintelec), the polar solvation energy (Epolar) and, the non-polar solvation energy (Enon−polar).

From: Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptors

PDB id

Ligand

EintvdW (kJ/mol)

Eintelec (kJ/mol)

Epolar (kJ/mol)

Enon−polar (kJ/mol)

Ebindtotal (kJ/mol)

3EML

ZMA241385

− 142.27 ± 10.66

− 36.26 ± 9.99

108.47 ± 15.92

− 17.36 ± 0.97

− 87.42 ± 11.87

2YDV

NECA

− 121.89 ± 8.62

− 22.80 ± 8.21

114.90 ± 11.13

− 15.50 ± 0.84

− 45.29 ± 10.26

  1. The MMPBSA-based calculations were carried out on the last 10 ns of the 100 ns conventional MD simulations performed prior to the SMD simulations. The Enon−polar was estimated by using the non-polar solvation model of solvent accessible surface area (SASA). The contributions from the net non-bonded interaction energies (Eintnet), those were calculated in vacuum, to the binding energies were decomposed into EintvdW and Eintelec.
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