| Budget Amount *help |
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2013: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2012: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2011: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
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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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