| Budget Amount *help |
¥25,740,000 (Direct Cost: ¥19,800,000、Indirect Cost: ¥5,940,000)
Fiscal Year 2020: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2019: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2018: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2017: ¥21,840,000 (Direct Cost: ¥16,800,000、Indirect Cost: ¥5,040,000)
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| Outline of Final Research Achievements |
To reveal the role of water molecules in a protein functional motion in MD simulation, it is necessary to visualize a free-energy map (conformational ensemble) of protein motions and then investigate thermodynamic contribution of waters to the map. For these purposes, we have developed the two methods to analyse conformational ensembles of proteins; (i) the Bayesian optimization method of MD ensemble to obtain realistic ensemble that can reproduce experimental data, and (ii) the method to calculate solvation free energy changes along protein motions. By applying these methods to MD simulation and solution scattering experiments of proteins, we have begun to reveal that the mechanism of the protein conformational motions cannot be accounted without the thermodynamic contribution of waters surrounding the protein molecules.
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