2014 Fiscal Year Final Research Report
The research on the state of a molecule in a srrounding environment
| Project/Area Number |
24540443
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Biophysics/Chemical physics
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| Research Institution | Tokyo University of Pharmacy and Life Science |
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Principal Investigator |
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Keywords | アミロイドβ / 分子動力学 / フラグメント分子軌道法 / 円二色性分光 / 単一分子分光 / 化学シフト |
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| Outline of Final Research Achievements |
The method to calculate physical quantities of a molecule in a surrounding field was developed. For amyloid beta, a program to generate a wide range of initial structures were developed and each of those initial structures produced different semi-stable structures. For a singel molecule spectroscopy for circular dichroism, a theory was developt to calculate g-value and its distribution. We showed that a wide range of distribution of g-values in experiments is due to the artifact. In addition, in order to calculate the physical quantities at the reaction center with considering the accurate electrostatic potential from its surrounding environment, we developed the fragment molecular orbital method with the combination of FMO1(merged) method and multipole expansion, and the fragment molecular orbital method with the UHF method and UDFT method.
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| Free Research Field |
化学物理
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