著作: [吉田 達貞]/Hayashi Takahisa/Mashima Akira/[中馬 寛]/A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error/[Bioorganic & Medicinal Chemistry Letters]
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| 種別 | 必須 | 学術論文(審査論文) | |||
|---|---|---|---|---|---|
| 言語 | 必須 | 英語 | |||
| 招待 | 推奨 | ||||
| 審査 | 推奨 | ||||
| カテゴリ | 推奨 | ||||
| 共著種別 | 推奨 | ||||
| 学究種別 | 推奨 | ||||
| 組織 | 推奨 | ||||
| 著者 | 必須 | ||||
| 題名 | 必須 |
(英) A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error |
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| 副題 | 任意 | ||||
| 要約 | 任意 |
(英) 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 Ebind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce Ebind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking Ebind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(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-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting Ebind between a ligand and a protein, albeit it is a simple correction procedure. |
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| キーワード | 推奨 | ||||
| 発行所 | 推奨 | ||||
| 誌名 | 必須 |
Bioorganic & Medicinal Chemistry Letters([Elsevier Science])
(pISSN: 0960-894X, eISSN: 1464-3405)
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| 巻 | 必須 | 25 | |||
| 号 | 必須 | 19 | |||
| 頁 | 必須 | 4179 4184 | |||
| 都市 | 任意 | ||||
| 年月日 | 必須 | 2015年 9月 15日 | |||
| URL | 任意 | ||||
| DOI | 任意 | 10.1016/j.bmcl.2015.08.008 (→Scopusで検索) | |||
| PMID | 任意 | 26292629 (→Scopusで検索) | |||
| CRID | 任意 | ||||
| WOS | 任意 | 000361004700025 | |||
| Scopus | 任意 | 2-s2.0-84945481234 | |||
| 評価値 | 任意 | ||||
| 被引用数 | 任意 | ||||
| 指導教員 | 推奨 | ||||
| 備考 | 任意 |
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