A Study on the Reaction Mechanism of Through Bond Electron Transfer in Proteins by the Elongation Method

延伸法研究蛋白质键合电子转移反应机理

• 批准号: 08454183
• 负责人: IMAMURA Akira
• 金额: $ 0.77万
• 依托单位: HIROSHIMA UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 1996
• 资助国家: 日本
• 起止时间: 1996 至 1997
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-08454183/
• 关键词: Elongation Method; Proteins; Through Bond; Electron Transfer; Molecular Orbital Method; MOPAC; Stratified Structure; Local Density of States; Ab initio法; 共有結合系高分子; ポリエチレン; 電子移動経路; Gaussianプログラム; オリゴペプチド

For the analysis of the mechanism of electron transfer in proteins, the elongation program package was extended to be able to calculate the local state density. This program was applied to oligopeptides with 10-30 amino acid residues. The local state densities in the vicinity of HOMO and LUMO were obtained. It is found that the local state densities were found to be strongly dependent upon the amino acid sequences as well as the three-dimensional structures. Thus, by calculating the local state density, the through bond interaction in proteins was found to be predicted.Next, the elongation method was extended to calculate the electronic structures of the three-dimensional proteins. That is, first of all, the electronic structure of the oligopeptides is calculated, followed by the combinations of the electronic structures of two oligopeptides. The electronic structures of three dimensional structures were thus found to be able to synthesize theoretically with hieratical structures.

为了分析蛋白质中电子转移的机制，延伸程序包被扩展为能够计算局域态密度。该程序适用于具有 10-30 个氨基酸残基的寡肽。获得了 HOMO 和 LUMO 附近的局域态密度。研究发现，局部态密度强烈依赖于氨基酸序列以及三维结构。因此，通过计算局域态密度，可以预测蛋白质中的键合相互作用。接下来，延伸法被推广到计算三维蛋白质的电子结构。即，首先计算寡肽的电子结构，然后计算两个寡肽的电子结构的组合。由此发现三维结构的电子结构能够与分层结构进行理论上的综合。

项目成果

Y. Aoki, A. Imamura 外: "Molecular orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Cryetals of Charge Transfer Complexes" Int. J. Quantum chem.,. (印刷中).

Y. Aoki、A. Imamura 等人：“多烯 Peierls 不稳定性的分子轨道方法及其在电荷转移复合物模型晶体中的应用”，Int. J. Quantum chem.，。

Masaki Mitani: "Geometry Optimization of Polymers by the Elongation Method" International Journal of Quantum Chemistry. 64・3. 301-323 (1997)

三谷正树：“通过延伸法优化聚合物的几何形状”国际量子化学杂志64・3（1997）。

Youji Kurihara: "Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained" J.Chem.Phys.,. 107・9. 3569-3575 (1997)

Youji Kurihara：“使用获得的局域分子轨道计算全反式和 11,12s-dicis 视网膜的激发能”J.Chem.Phys., 107・9 (1997)。

M. Mitani, A. Imamura外: "Geometry Optimization of Polymers by the Elogation Method" Int. J. Quantum Chem.,. (印刷中).

M. Mitani、A. Imamura 等人：“通过 Elogation 方法优化聚合物”，Int. J. Quantum Chem.，（出版中）。

Youji Kurihara: "Calculations of the excitation nergies of all-trans and 11,1s-dicis retinals using localized molecular orbitals obtained by the elongation method" J.Chem.Phys.107-9. 3569-3575 (1997)

Youji Kurihara：“使用伸长法获得的局域分子轨道计算全反式和 11,1s-dicis 视网膜的激发能”J.Chem.Phys.107-9。