Performances of DFT methods implemented in G09 for simulations of the dispersion-dominated CH-π in ligand–protein complex: A case study with glycerol-GDH

•Comparisons of DFT functionals, MP2, and CCSD(T) methods.•Calculations of CH-π interactions in the transition state of glycerol-dehydratase complex.•Use DFT methods in the dispersion dominated system.•QM/MM simulations of large ligand–protein.