| Budget Amount *help |
¥43,680,000 (Direct Cost: ¥33,600,000、Indirect Cost: ¥10,080,000)
Fiscal Year 2017: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2016: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2015: ¥6,760,000 (Direct Cost: ¥5,200,000、Indirect Cost: ¥1,560,000)
Fiscal Year 2014: ¥12,740,000 (Direct Cost: ¥9,800,000、Indirect Cost: ¥2,940,000)
Fiscal Year 2013: ¥14,040,000 (Direct Cost: ¥10,800,000、Indirect Cost: ¥3,240,000)
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| Outline of Final Research Achievements |
We have modified our own method for docking of a ligand to a protein based on one of the generalized-ensemble algorithms, i.e., replica-exchange umbrella sampling (REUS), in two steps, and succeeded in developing a new method for calculating the binding free energy of a ligand to a protein. By applying a docking simulation method based on rEUS, we succeeded in obtaining the isozyme selectivity of histon
deacetylase inhibitor in agreement with experiments. We also showed that this selectivity comes from the difference in the three-dimensional structures of hydrophobic residues that surround the ligand.
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