1994 Fiscal Year Final Research Report Summary
Determination of Interatomic Distance
| Project/Area Number |
04554017
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| Research Category |
Grant-in-Aid for Developmental Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
構造化学
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| Research Institution | Himeji Institute of Technology |
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Principal Investigator |
SAITO Hazime Himeji Inst.of Tech.Dept.of Life Sci., Professor, 理学部, 教授 (30100150)
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| Co-Investigator(Kenkyū-buntansha) |
仲村 高志 大塚電子, 基礎開発部, 研究員
TUZI Satoru Himeji Inst.of Tech.Dept.of Life Sci., Research Associate, 理学部, 助手 (60227387)
NAITO Akira Himeji Inst.of Tech.Dept.of Life Sci., Assoc.Professor, 理学部, 助教授 (80172245)
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| Project Period (FY) |
1992 – 1994
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| Keywords | High-resolution solid-state NMR / Rotatinal-echo double resonance (REDOR) / Interatomic distances / Peptides / Molecular dynamics |
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| Research Abstract |
We have examined a variety of new techniques which allow one to determine accurate interatomic distances on the basis of specific recoupling of a dipolar interaction, under the condition of high resolution aolid state NMR,between isotopically labeled nuclei. We were able to build a three-dimensional structures of molecules based on the data of the interatomic distances alone. We have also carefully evaluated rate constants of a variety of molecular motions, if any, because they are very important for accuracy of the distances.
In particular, we have established an experimental protocol for the determination of the torsion angles in the peptide bonds by means of interatomic distances between ^<13>C,^<15>N-labeled nuclei which being four bonds apart by rotational-echo double resonance (REDOR). Dilution experiments as well as spectral analysis of 3 spin system for dipolar interaction were essential to achieve the distances with accuracy of 0.02A.Subsequently, We have demonstrated that this approach is very useful to build a three dimensional structures of a simple peptide as a model system. It turned out that combination of the data experimentally available with the data of molecular dynamic simulation is essential to achieve the three-dimensional structure. We have also showed that systematic means to determine the rate constants of flip-flop motins of aromatic side chains.
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