|Budget Amount *help
¥32,630,000 (Direct Cost: ¥25,100,000、Indirect Cost: ¥7,530,000)
Fiscal Year 2017: ¥7,020,000 (Direct Cost: ¥5,400,000、Indirect Cost: ¥1,620,000)
Fiscal Year 2016: ¥10,270,000 (Direct Cost: ¥7,900,000、Indirect Cost: ¥2,370,000)
Fiscal Year 2015: ¥8,970,000 (Direct Cost: ¥6,900,000、Indirect Cost: ¥2,070,000)
Fiscal Year 2014: ¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
|Outline of Final Research Achievements
Energetics of protein was analyzed in pure-water solvent and in a set of mixed solvents with urea and its alkylated derivatives. The solvation free energy was computed through all-atom molecular dynamics simulation combined with the solution theory in the energy representation, and its correlations were examined against the electrostatic and van der Waals components in the the protein-solvent interaction and the excluded-volume component. It was observed in pure-water solvent that the solvation free energy varies in parallel to the electrostatic component with minor roles played by the other components. The effect of urea or its alkylated derivative on protein structure was investigated in terms of the free-energy change upon transfer of the protein solute from pure-water solvent to the mixed solvent, and it was found from the correlations of the transfer free energy to the interaction components that the denaturing effect of the cosolvent is due to the van der Waals interaction.