| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2013: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2012: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2011: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Research Abstract |
In 2011, the structure of the the water oxydation reaction center of photosystem II is presented. We performed calculations with using their X-ray structure and published the results of electronic ans spin structures of their structure, in which we examined all possible oxidation states with all possible spin structures. To our knowledge, this is the first paper on computational results of the Mn clusters of photosystem II. Subsequently, we examined natural orbitals and geometry changes to propose the possible reaction mechanisms to oxidize the water molecules. On the other side, because there is slight contradiction between calculational results and experimental results, we examined functional dependency of the description of magnetism of Mn complexes with constructing original test sets of Mn complexes. We also examined noncollinear magnetism of Mn clusters and proposed a QM/MM boundary guideline based on linear response function of spin density.
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