Method Development with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods and Its Applications
| Project/Area Number |
15H06316
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| Research Category |
Grant-in-Aid for Research Activity Start-up
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
Nishimoto Yoshio 京都大学, 福井謙一記念研究センター, 助教 (20756811)
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| Project Period (FY) |
2015-08-28 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| 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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| Keywords | 計算化学 / 量子化学 / 分子動力学シミュレーション |
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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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Report
(3 results)
Research Products
(13 results)
