| Budget Amount *help |
¥62,270,000 (Direct Cost: ¥47,900,000、Indirect Cost: ¥14,370,000)
Fiscal Year 2012: ¥8,580,000 (Direct Cost: ¥6,600,000、Indirect Cost: ¥1,980,000)
Fiscal Year 2011: ¥10,140,000 (Direct Cost: ¥7,800,000、Indirect Cost: ¥2,340,000)
Fiscal Year 2010: ¥9,360,000 (Direct Cost: ¥7,200,000、Indirect Cost: ¥2,160,000)
Fiscal Year 2009: ¥15,600,000 (Direct Cost: ¥12,000,000、Indirect Cost: ¥3,600,000)
Fiscal Year 2008: ¥18,590,000 (Direct Cost: ¥14,300,000、Indirect Cost: ¥4,290,000)
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| Research Abstract |
Several generalized-ensemble algorithms that enhance structural fluctuations and that allow accurate free-energy calculations were developed. In particular, a general formalism for multidimensional/multivariable generalized-ensemble algorithms was obtained. Direct folding of villin headpiece from a fully extended initial conformation into the native one was achieved by a generalized-ensemble simulation. The conformations of ligands in the ligand-protein complexes were predicted by generalized-ensemble simulations, and they were shown to be in good agreement with those of the X-ray experiments. This presents a new method for drug design. A generalized-ensemble simulation for isobaric-isothermal ensemble has been performed for ubiquitin in aqueous solution, and the results of high pressure NMR experiments by Kitahara and Akasaka that the chemical shifts of the 70th residue greatly changes as pressure changes were reproduced. These results imply that generalized-ensemble algorithms are effective in quantitative predictions in simulations of all-atom models. Great future development is expected.
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