| ○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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| ○審査 (推奨): |
| ○カテゴリ (推奨): | □ | 研究
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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) Mashima Akira (日) (読)
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| 3. | (英) Sasahara Katsunori (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 HartreeFock theory (日)
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| ○要約 (任意): | □ | (英) 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. (日)
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| ○キーワード (推奨): |
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| ○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)
(Scopus)
(CrossRef)
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| ○巻 (必須): | □ | 24
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| ○号 (必須): | □ | 4
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| ○頁 (必須): | □ | 1037 1042
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| ○都市 (任意): |
| ○年月日 (必須): | □ | 西暦 2014年 1月 15日 (平成 26年 1月 15日)
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| ○URL (任意): |
| ○DOI (任意): | □ | 10.1016/j.bmcl.2014.01.020 (→Scopusで検索)
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| ○PMID (任意): | □ | 24484898 (→Scopusで検索)
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| ○CRID (任意): |
| ○WOS (任意): | □ | 000331196600004
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| ○Scopus (任意): | □ | 2-s2.0-84893780961
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| ○備考 (任意): | 1. | (英) Article.ELocationID: 10.1016/j.bmcl.2014.01.020 (日)
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| 2. | (英) Article.ELocationID: S0960-894X(14)00039-0 (日)
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| 3. | (英) Article.PublicationTypeList.PublicationType: Journal Article (日)
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| 4. | (英) KeywordList.Keyword: Coupled cluster theory (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: Hartree-Fock theory (日)
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| 8. | (英) KeywordList.Keyword: Non-covalent complex (日)
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| 9. | (英) KeywordList.Keyword: Protein-ligand interaction energy (日)
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