A simple and efficient dispersion correction to the Hartree-Fock theory.
One of the most challenging problems in computational chemistry and in drug discovery is the accurate prediction of the binding energy between a ligand and a protein receptor. It is well known that the binding energy calculated with the Hartree-Fock molecular orbital theory (HF) lacks the dispersion interaction energy that significantly affects the accuracy of the total binding energy of a large molecular system. We propose a simple and efficient dispersion energy correction to the HF theory (HF-Dtq). The performance of HF-Dtq was compared with those of several recently proposed dispersion corrected density functional theory methods (DFT-Ds) as to the binding energies of 68 small non-covalent complexes. The overall performance of HF-Dtq was found to be nearly equivalent to that of more sophisticated B3LYP-D3. HF-Dtq will thus be a useful and powerful method for accurately predicting the binding energy between a ligand and a protein, albeit it is a simple correction procedure based on HF.
Institute of Health Biosciences, The University of Tokushima Graduate School, 1-78 Shomachi, Tokushima 770-8505, Japan.
Tatsusada
T
Yoshida
Institute of Health Biosciences, The University of Tokushima Graduate School, 1-78 Shomachi, Tokushima 770-8505, Japan.
Akira
A
Mashima
Institute of Health Biosciences, The University of Tokushima Graduate School, 1-78 Shomachi, Tokushima 770-8505, Japan.
Katsunori
K
Sasahara
Institute of Health Biosciences, The University of Tokushima Graduate School, 1-78 Shomachi, Tokushima 770-8505, Japan. Electronic address: hchuman@tokushima-u.ac.jp.
Hiroshi
H
Chuman
D011789:Quantum Theory
Coupled cluster theory; Density functional theory; Dispersion energy correction; Hartree–Fock theory; Non-covalent complex; Protein–ligand interaction energy