| ○種別 (必須): | □ | 学術論文 (審査論文)
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| ○言語 (必須): | □ | 英語
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| ○カテゴリ (推奨): |
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| ○学究種別 (推奨): |
| ○組織 (推奨): |
| ○著者 (必須): | 1. | 吉田 達貞
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| 2. | (英) Hayashi Takahisa (日) (読)
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| 3. | (英) Mashima Akira (日) (読)
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| 4. | 中馬 寛
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| ○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 (日)
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| ○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. (日)
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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)
| ○ISSN (任意): | □ | 1464-3405
ISSN: 0960-894X
(pISSN: 0960-894X, eISSN: 1464-3405) Title: Bioorganic & medicinal chemistry lettersTitle(ISO): Bioorg Med Chem LettPublisher: Elsevier Ltd (NLM Catalog)
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| ○巻 (必須): | □ | 25
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| ○号 (必須): | □ | 19
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| ○頁 (必須): | □ | 4179 4184
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| ○都市 (任意): |
| ○年月日 (必須): | □ | 西暦 2015年 9月 15日 (平成 27年 9月 15日)
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| ○URL (任意): |
| ○DOI (任意): | □ | 10.1016/j.bmcl.2015.08.008 (→Scopusで検索)
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| ○PMID (任意): | □ | 26292629 (→Scopusで検索)
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| ○CRID (任意): |
| ○WOS (任意): | □ | 000361004700025
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| ○Scopus (任意): | □ | 2-s2.0-84945481234
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| ○備考 (任意): | 1. | (英) Article.ELocationID: 10.1016/j.bmcl.2015.08.008 (日)
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| 2. | (英) Article.ELocationID: S0960-894X(15)00832-X (日)
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| 3. | (英) Article.PublicationTypeList.PublicationType: Journal Article (日)
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| 4. | (英) KeywordList.Keyword: Basis set superposition error (BSSE) (日)
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| 5. | (英) KeywordList.Keyword: Density functional theory (日)
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| 6. | (英) KeywordList.Keyword: Dispersion energy correction (日)
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| 7. | (英) KeywordList.Keyword: Geometrical correction for BSSE (日)
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| 8. | (英) KeywordList.Keyword: HIV-1 protease (日)
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| 9. | (英) KeywordList.Keyword: Hartree-Fock theory (日)
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| 10. | (英) KeywordList.Keyword: Protein-ligand interaction energy (日)
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