Molecular modeling for interfaces of soft materials for its application to water treatment processes
| Project/Area Number |
23760715
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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 |
Properties in chemical engineering process/Transfer operation/Unit operation
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| Research Institution | Nagoya Institute of Technology |
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Principal Investigator |
NAGUMO Ryo 名古屋工業大学, 工学研究科, 助教 (20552003)
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| Project Period (FY) |
2011 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
|
| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2012: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Fiscal Year 2011: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Keywords | 生体適合性 / 相互作用エネルギー / ファウリング / 分子動力学法 / 水処理膜 / ソフトマテリアル / 計算化学 |
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| Research Abstract |
The affinities between a biomolecule and an interface of a soft material were evaluated by calculating interaction energy acting on them. Computational chemistry approaches were used to assess these profiles for a biomolecules approaching a zwitterionic or nonionic biocompatible material surface. Our evaluations demonstrate that the minimum values for interaction energy profiles are directly correlated with their affinities, suggesting that the biocompatibility of soft materials can be conveniently estimated from our theoretical calculations.
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Report
(3 results)
Research Products
(14 results)
