2012 Fiscal Year Final Research Report
Development of a new docking method using the hypothetical hydratedligand which take account of bridging water molecules
| Project/Area Number |
22590042
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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 |
Physical pharmacy
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| Research Institution | Kitasato University |
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Principal Investigator |
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| Project Period (FY) |
2010 – 2012
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| Keywords | ドッキング / リガンド / 結晶水 / 酵素 / 蛋白質 / 水素結合 / 相互作用 / 複合体 |
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| Research Abstract |
In protein-ligand docking methods, the interaction of the target protein with the ligand molecule through water is rarely considered. In the formation of protein-ligand complex, however, there are some cases that water molecules play a significant role in stabilizing the protein-ligand interactions by hydrogen-bond bridging between the protein and the ligand. In this study, we devise the easy-to-use docking approach using the hypothetical hydrated ligand which take account of water molecules involving in recognition of the ligand by the protein and stabilizing the protein -ligand interactions.
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