| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2011: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2010: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2009: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
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| Research Abstract |
Recently, molecular simulations and in silico modelings of novel drugs with target protein based on rigorous quantum mechanical calculations are required. The fragment MO(FMO) method has been developed, enabling one to avoid the large computational cost. Our novel in silico modeling procedure based on the FMO method can be easily applied to typical biochemical and pharmaceutical topics. We have applied our novel in silico procedure to anti-iffluenza drugs, human parainfluenza inhibitors, anti-dengue virus inhibitors, and novel modulators for the nuclear receptors like the vitamin D and peroxisome proliferator-activated receptors.
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