Novel QSAR analysis based on protein-ligand interaction using molecular calculation
| Project/Area Number |
23710272
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Chemical biology
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| Research Institution | The University of Tokushima |
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Principal Investigator |
YOSHIDA Tatsusada 徳島大学, ヘルスバイオサイエンス研究部, 助教 (80527557)
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| Project Period (FY) |
2011 – 2012
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2012: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2011: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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| Keywords | 金属タンパク質 / 定量的構造活性相関 / 分子間相互作用 / 分子軌道法 / 理論・計算化学 / 炭酸脱水酵素 / マトリックスメタロプロテアーゼ |
|---|
| Research Abstract |
We examined the atomic and electronic mechanism underlying binding between zinc-containing proteins and a series of ligands, using the QM (Quantum mechanics)/MM (Molecular Mechanics) and ab initio FMO (Fragment Molecular Orbital) calculations and LERE (Linear Expression by Representative Energy terms)-QSAR (Quantitative Structure-Activity Relationship) procedure. As a result, the LERE-QSAR procedure demonstrated to quantitatively reveal differences in the binding mechanisms between the several cases involving similar but different zinc-containing proteins at the electronic and atomic levels.
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Report
(4 results)
Research Products
(53 results)
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[Journal Article] Modeling of Human Neuraminidase-1 and Its Validation by LERE-Correlation Analysis2013
Author(s)
S. Hitaoka, Y. Shibata, H. Matoba, A. Kawano, M. Harada, M.M. Rahman, D. Tsuji D, T. Hirokawa, K. Itoh, T.Yoshida, H. Chuman
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Journal Title
Chem-Bio Informatics Journal
Volume: 13
Issue: 0
Pages: 30-44
DOI
NAID
ISSN
1347-0442, 1347-6297
Related Report
Peer Reviewed
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