多肽酰胺I振动中的分子间相互作用效应
Intermolecular interaction effects in the amide I vibrations of polypeptides.
作者信息
Krimm S, Abe Y
出版信息
Proc Natl Acad Sci U S A. 1972 Oct;69(10):2788-92. doi: 10.1073/pnas.69.10.2788.
Abstract
Previous perturbation treatments of the Amide I vibrations of beta polypeptides are inconsistent with a detailed normal coordinate analysis of crystalline polyglycine I. This analysis indicates that the D(10) interaction constant is essentially zero, rather than the large value (about 20 cm(-1)) required by the earlier application of the perturbation theory. It is suggested that the previously neglected D(11) term should be included in the perturbation expression, and it is shown that the physical origin of such a term can be accounted for by transition dipole coupling. This mechanism is shown to give a reasonable explanation of splittings of the C=O stretching vibrations in hydrogenbonded carboxylic acid dimers. Its application to beta polypeptides provides a satisfactory interpretation of splittings in the Amide I modes.
摘要
先前对β多肽酰胺I振动的微扰处理与结晶聚甘氨酸I的详细简正坐标分析不一致。该分析表明，D(10)相互作用常数基本为零，而不是早期微扰理论应用所要求的较大值（约20 cm⁻¹）。有人建议，微扰表达式中应包含先前被忽略的D(11)项，并且表明该项的物理起源可以用跃迁偶极耦合来解释。这种机制被证明可以合理解释氢键合羧酸二聚体中C=O伸缩振动的分裂。将其应用于β多肽可以对酰胺I模式中的分裂给出令人满意的解释。
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本文引用的文献
1
Structure of synthetic polypeptides.合成多肽的结构。
Nature. 1950 Jun 10;165(4206):921-2. doi: 10.1038/165921a0.
2
Infrared spectra and chain conformation of proteins.蛋白质的红外光谱与链构象
J Mol Biol. 1962 Jun;4:528-40. doi: 10.1016/s0022-2836(62)80107-7.
3
POLY-L-ALANYLGLYCINE.聚-L-丙氨酰甘氨酸
J Mol Biol. 1965 Apr;11:706-12. doi: 10.1016/s0022-2836(65)80028-6.
4
Application of laser Raman spectroscopy to the structural analysis of polypeptides in dilute aqueous solution.激光拉曼光谱在稀水溶液中多肽结构分析中的应用。
FEBS Lett. 1970 May 1;7(4):330-334. doi: 10.1016/0014-5793(70)80197-1.
5
Raman scattering of some synthetic polypeptides: poly(gamma-benzyl L-glutamate), poly-L-leucine, poly-L-valine, and poly-L-serine.一些合成多肽的拉曼散射：聚（γ-苄基-L-谷氨酸）、聚-L-亮氨酸、聚-L-缬氨酸和聚-L-丝氨酸。
Biopolymers. 1971;10(1):89-106. doi: 10.1002/bip.360100108.
6
Raman spectra and the phonon dispersion of polyglycine.聚甘氨酸的拉曼光谱和声子色散
J Chem Phys. 1970 May 1;52(9):4369-79. doi: 10.1063/1.1673659.
7
Raman spectra of L-alanine oligomers.L-丙氨酸低聚物的拉曼光谱。
Biopolymers. 1970;9(5):615-34. doi: 10.1002/bip.1970.360090506.
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