Impact of the Halogen PB Radii in the Estimation of Protein-Ligand Binding Energies Using MM-PBSA Calculations

Key Points

• The research aims to analyze how halogen PB radii influence the estimation of protein-ligand binding energies using MM-PBSA calculations.
• Utilized MM-PBSA (Molecular Mechanics Poisson-Boltzmann Surface Area) calculations.
• Compared binding energies of halogenated versus non-halogenated ligands.
• Investigated different halogen PB radii in protein-ligand interactions.
• Halogen PB radii significantly impact the predicted binding energies.
• Halogen bonding was shown to enhance binding affinity under specific conditions.
• Adjustments in PB radii improved the accuracy of the binding energy estimations.

Abstract