| Budget Amount *help |
¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
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| Outline of Final Research Achievements |
In this study, I developed theoretical methods using FMO-DFTB, a combination of the fragment molecular orbital (FMO) and density-functional tight-binding (DFTB) methods. The first-order derivative of the total energy was not previously analytic, so here I derived new equations and made the derivative fully analytic. In order to take solvent effects into account, I combined FMO-DFTB and the polarizable continuum model. It makes it possible to apply FMO-DFTB to proteins. In addition, an even more accurate calculation is now possible by including three body effects.
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