| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2017: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2016: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2015: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Outline of Final Research Achievements |
Biomacromolecules such as proteins realize the molecular functions such as signal transduction and transcriptional regulation through the structural changes which are highly regulated by the specific interactions with other proteins or ligand molecules. In this study, computer simulations of protein-ligand complexes were performed by applying our newly developed Multi-scale Enhanced Sampling, allowing all-atom structural sampling of the protein-ligand interaction processes in solution to be successfully achieved. The free-energy landscape was calculated using the derived structural ensemble and revealed the most probable pathway of the protein-ligand binding coupled with the protein structural change by way of the native side-chain interaction formations and the desolvation at atomistic resolution.
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