2014 Fiscal Year Final Research Report
Conversion of Interaction Energies of Protein Induced by Solvent Water
| Project/Area Number |
23651202
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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 |
System genome science
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| Research Institution | Osaka University (2014)
Kyoto University (2011-2013) |
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Principal Investigator |
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| Project Period (FY) |
2011-04-28 – 2015-03-31
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| Keywords | 溶媒和 / エネルギー / ゆらぎ / 溶液理論 / MDシミュレーション |
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| Outline of Final Research Achievements |
The intramolecular energy and the solvation free energy of a protein fluctuate in response to its structure. In the present work, we conduct correlation analyses for a variety of interaction components of protein in explicit solvent; the solvent employed is not only pure water but also a mixed solvent of urea and water and all-atom computation of solvation free energy is carried out using molecular dynamics simulation and the method of energy representation. It is seen in pure-water solvent that the variations of the structural energy and the hydration free energy compensate each other during the course of equilibrium fluctuation and that the hydration free energy varies in strong correlation to the electrostatic component of the solute-solvent interaction energy. In the transfer energetics from pure-water solvent to the urea-water mixed solvent, on the other hand, it is found that the van der Waals component in the solute-solvent energy plays a dominant role.
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| Free Research Field |
物理化学、理論化学、計算化学
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