Local amide I mode frequencies and coupling constants in polypeptides

被引:137
作者
Choi, JH
Ham, SY
Cho, M [1 ]
机构
[1] Korea Univ, Dept Chem, Seoul 136701, South Korea
[2] Korea Univ, Ctr Multidimens Spect, Div Chem & Mol Engn, Seoul 136701, South Korea
关键词
D O I
10.1021/jp034835i
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Ab initio calculations of the amide I modes of right-handed alpha-helical, 3(10)-helical, left-handed alpha-helical,,pi-helical, parallel beta-sheet, antiparallel beta-sheet, and fully extended beta-sheet polypeptide conformations with two to five peptide bonds were performed to investigate the site dependencies of the local amide I mode frequencies and vibrational coupling constants between neighboring peptides. A Hessian matrix reconstruction method is used to obtain these quantities from the ab initio-calculated amide I normal modes. The local amide I mode frequencies of the peptides in the inner region of a given helical polypeptide are significantly larger than those of terminal peptides, whereas the local amide I mode frequencies of beta-sheet polypeptides are not site-dependent. The amide I vibrational coupling constants are not sensitive to the length of the polypeptide, but they are found to be strongly dependent on the three-dimensional conformation of the polypeptides. An empirical model for predicting diagonal amide I mode frequency shift is used to theoretically describe the site dependence of the local amide I mode frequency.
引用
收藏
页码:9132 / 9138
页数:7
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