2013 Fiscal Year Final Research Report
Quantum chemical studies on a cooperative proton and electron transfer reaction in protein
| Project/Area Number |
22685003
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| Research Category |
Grant-in-Aid for Young Scientists (A)
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Osaka University (2011-2013)
University of Hyogo (2010) |
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Principal Investigator |
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| Project Period (FY) |
2010-04-01 – 2014-03-31
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| Keywords | 量子動力学 / 電子移動 / 水素移動 / 集団運動 / PCET |
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| Research Abstract |
In this project, we have investigated a proton pumping mechanism of a cytochrom c oxidase, which is a fundamental enzyme for the biological energy transduction, on the basis of quantum mechanics. In particular, we have analyzed the energetics and dynamics of protons in D-pathway, which is one of proton pumping pathways, and found that (1) energy barrier for the pumped proton becomes less due to protein environment in comparison with gas phase environment (2) a rotation of His residue at the D-pathway prevent the backward flow of the proton.
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[Journal Article] Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn_4O_5 Cluster of PSII Refined to 1.9囗 X-Ray Resolution2012
Author(s)
T. Saito, S. Yamanaka, K. Kanda, H. Isobe, Y. Takano, Y. Shigeta, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, M. Shoji, Y. Yoshioka, K. Yamaguchi
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Journal Title
Int. J. Quantum Chem
Volume: 112
Pages: 253-276
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