2012 Fiscal Year Final Research Report
Development of the free-energy evaluation method between protein and drug molecules
| Project/Area Number |
22570160
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Biophysics
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| Research Institution | Osaka University |
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Principal Investigator |
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| Project Period (FY) |
2010 – 2012
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| Keywords | 構造 / 機能予測 |
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| Research Abstract |
The author developed the binding free-energy evaluation methodbetween protein and drug molecules to design drugs effectively.Since our method uses binding free-energy as a score function, the method is be able to predict protein-ligand complexes with high accuracy. We obtained some stable clusters which have low free-energy values, and native complex structures were included in one of these clusters for all of the protein-ligand systems. Thus our method predicts protein-drug complexes with high accuracy.
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