26 April 2024 0 7K Report

The inclusion of deformation energy and entropy corrections in MMPBSA binding free energy calculations is common in studies involving DNA-ligand complexes. However, in the literature, these terms are frequently omitted in MMPBSA binding free energy calculations concerning protein-ligand complexes. Is it essential to incorporate these corrections when calculating MMPBSA binding free energy, particularly in protein-ligand complexes?

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