2013 Fiscal Year Final Research Report
Theoretical soft X-ray spectroscopy calculations for biomolecules
| Project/Area Number |
23540476
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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 | Hiroshima University |
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Principal Investigator |
TAKAHASHI Osamu 広島大学, サステナブル・ディベロップメント実践研究センター, 特任講師 (60253051)
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| Project Period (FY) |
2011 – 2013
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| Keywords | 放射線、X線、粒子線 / 生体分子 / 内殻励起 / 化学物理 |
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| Research Abstract |
In this study, soft X-ray spectroscopy calculations are applied to biomolecular systems. Two computational methods are constructed; one is X-ray natural circular dichroism (XNCD) which is one of specific for biomolecules, the other is double core hole (DCH) spectroscopy which is specially forcus in the use of X-ray free electron laser. For XNCD, a new code has been developed and is applied to several amino acid using cluster models. Our calculations for alanine are consistent with the experiments. For DCH state calculations, we performed calculations for nucleobases, and our calculations can be induced information reflected with chemical environment of molecules.
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