A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error

摘要

One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy Delta E-bind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (E-disp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-D-tq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-D-tq (HF-D-tq-gCP). The relative weights of the E-disp (D-tq) and BSSE (gCP) terms were determined to reproduce Delta E-bind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-D-tq-gCP (scaled)). The performance of HF-D-tq-gCP (scaled) was compared with that of B3LYP-D-3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking Delta E-bind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-D-tq-gCP (scaled)/6-31G(d) and B3LYP-D-3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-D-tq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting DEbind between a ligand and a protein, albeit it is a simple correction procedure. (C) 2015 Elsevier Ltd. All rights reserved.