| Budget Amount *help |
¥96,590,000 (Direct Cost: ¥74,300,000、Indirect Cost: ¥22,290,000)
Fiscal Year 2017: ¥10,790,000 (Direct Cost: ¥8,300,000、Indirect Cost: ¥2,490,000)
Fiscal Year 2016: ¥10,790,000 (Direct Cost: ¥8,300,000、Indirect Cost: ¥2,490,000)
Fiscal Year 2015: ¥20,020,000 (Direct Cost: ¥15,400,000、Indirect Cost: ¥4,620,000)
Fiscal Year 2014: ¥24,570,000 (Direct Cost: ¥18,900,000、Indirect Cost: ¥5,670,000)
Fiscal Year 2013: ¥30,420,000 (Direct Cost: ¥23,400,000、Indirect Cost: ¥7,020,000)
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| Outline of Final Research Achievements |
We have applied the generalized-ensemble algorithms that we developed by ourselves to various bimolecular and artificial molecular systems and showed their effectiveness. For instance, we applied the Replica-Exchange Molecular Dynamics Method to the development of the method for predicting membrane protein structures, analyses of three-dimensional structures of glycans attached to a protein, and the prediction of the three-dimensional structures of a supra molecule that consists of ligands and metals. We applied the Replica-Exchange Umbrella Sampling to the development of binding free energy calculation method for protein-ligand system and the calculation of isozyme selectivity of histon deacetylate. We applied the pressure simulated tempering to the chemical shift calculations of a protein under high pressure.
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