A simple and efficient dispersion correction to the Hartree-Fock theory (3): A comprehensive performance comparison of HF-Dtq with MP2 and DFT-Ds

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• 作者：Tatsusada Yoshida ; Takahisa Hayashi ; Akira Mashima ; Katsunori Sasahara ; Hiroshi Chuman ; ^{hchuman@tokushima-u.ac.jp" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Basis set superposition error ; Complete basis set ; Coupled cluster theory ; Density functional theory ; Dispersion energy correction ; Geometrical correction for BSSE ; Hartree&ndash ; Fock theory ; Mø ; ller&ndash ; Plesset perturbation theory ; Ligand&ndash ; protein interaction energy
• 刊名：Bioorganic & Medicinal Chemistry Letters
• 出版年：2016
• 出版时间：15 January 2016
• 年：2016
• 卷：26
• 期：2
• 页码：589-593
• 全文大小：1299 K

文摘

Accurate prediction of the intermolecular interaction energy (ΔE_bind) has been a challenging and serious problem. Current in silico drug screening demands efficient and accurate evaluation of ΔE_bind for ligands and their target proteins. It is desirable that ΔE_bind including the dispersion interaction energy (E_disp) is calculated using a post-Hartree–Fock (HF) theory, such as the high-order coupled-cluster one, with a larger basis set. However, it remains computationally too expensive to apply such a one to large molecular systems. As another problem, it is necessary to consider the contribution of the basis set superposition error (BSSE) in calculation of ΔE_bind. In Bioorg. Med. Chem. Lett. 2014 and 2015, we proposed simple and efficient corrections of dispersion and BSSE for the HF theory, which is not able to express the dispersion interaction energy correctly.

The current Letter, as the final one in the series, aims to verify the HF theory enhanced by the dispersion correction (HF-Dtq) in the light of reproducibility of ‘accurate’ intermolecular ligand–protein interaction energy values, with comprehensive comparison with the MP2 and recently proposed various DFT-D theories. Taking ΔE_bind calculated with the coupled-cluster theory coupled with a complete basis set as a reference, ΔE_bind of over a hundred small sized noncovalent complexes as well as real ligand–protein complexes models was systematically examined in terms of accuracy and computational cost. The comprehensive comparison in the current work showed that HF-Dtq is a practical and reliable approach for in silico drug screening and quantitative structure–activity relationships.