Establishment and applications of a computational model for prediction of molecular recognition in aqueous solution by molecular orbital calculations
Project/Area Number |
20500276
|
Research Category |
Grant-in-Aid for Scientific Research (C)
|
Allocation Type | Single-year Grants |
Section | 一般 |
Research Field |
Bioinformatics/Life informatics
|
Research Institution | Yamaguchi University |
Principal Investigator |
TANI Seiji Yamaguchi University, 大学院・理工学研究科, 助教 (60197514)
|
Project Period (FY) |
2008 – 2010
|
Project Status |
Completed (Fiscal Year 2010)
|
Budget Amount *help |
¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2010: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2009: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2008: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
|
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 / 自由エネルギー / 分子認識 |
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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Report
(4 results)
Research Products
(18 results)