2010 Fiscal Year Final Research Report
Establishment and applications of a computational model for prediction of molecular recognition in aqueous solution by molecular orbital calculations
| Project/Area Number |
20500276
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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 |
Bioinformatics/Life informatics
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| Research Institution | Yamaguchi University |
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Principal Investigator |
TANI Seiji Yamaguchi University, 大学院・理工学研究科, 助教 (60197514)
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| Project Period (FY) |
2008 – 2010
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| Keywords | 水和クラスター / 分子軌道計算 / ギブズエネルギー / 水和構造 / 電荷移動 / 排除体積効果 / 蛍光プローブ / ミトコンドリア |
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| Research Abstract |
In the present study, a computational model has been established for evaluating the thermodynamics of molecular recognition in aqueous solution by molecular orbital calculations. This computational model improves significantly the following issues : (i) the evaluation of the thermodynamic parameters of the solution structure of biomolecules and for molecular recognition processes and (ii) the analyses of the hydration structure in biomolecule-water clusters and their electronic structure.
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