Hydration thermodynamics of a protein developed by using Hadwiger theorem
| Project/Area Number |
24650158
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Bioinformatics/Life informatics
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| Research Institution | Himeji Dokkyo University (2014)
Osaka University (2012-2013) |
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Principal Investigator |
HARANO Yuichi 姫路獨協大学, 薬学部, 准教授 (60456259)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2013: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2012: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
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| Keywords | 水和熱力学 / Hadwiger定理 / 計算化学 / 蛋白質 / 積分幾何学 / 国際情報交換（ドイツ） / 国際研究者交流（ドイツ） |
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| Outline of Final Research Achievements |
We have developed a versatile method for calculating solvation thermodynamic quantities for molecules, starting from their atomic coordinates. The contribution of each atom to the thermodynamic quantities is estimated as a linear combination of four fundamental geometric measures of the atomic species, which are defined by Hadwiger’s theorem, and the coefficients reflecting their solvation properties. This treatment enables us to calculate the solvation free energy with high accuracy despite of the limited computational load. The method can readily be applied to macromolecules in an all-atom molecular model, allowing the stability of these molecules’ structures in solution to be evaluated.
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Report
(4 results)
Research Products
(10 results)
