2012 Fiscal Year Final Research Report
Extensive investigation of the ring puckering paths of Glucose using quantum chemical calculation and the molecular design of cellulase
| Project/Area Number |
22500272
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Bioinformatics/Life informatics
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| Research Institution | Yokohama National University |
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Principal Investigator |
UEDA Kazuyoshi 横浜国立大学, 大学院・工学研究院, 教授 (40223458)
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| Project Period (FY) |
2010 – 2012
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| Keywords | コンピューターシミュレーション |
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| Research Abstract |
The purpose of this work is to clarify the whole processes of the inter-conversion of the ring conformations of the glucopyranose ring using quantum mechanics calculation. The inter-conversion process can be represented by using Clemer-Pople parameter which is shown by the degrees of the latitude and the longitude on the surface of the globe. The results of this work indicated that there are many pathways which connect north pole 4C1 conformation and south pole 1C4 structure. It also found their transition structures of those paths. This information will help to consider the application of carbohydrate to the industrial use.
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