Empirical amide I vibrational frequency map: application to 2D-IR line shapes for isotope-edited membrane peptide bundles.
Empirical amide I vibrational frequency map: application to 2D-IR line shapes for isotope-edited membrane peptide bundles.
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DOI：
10.1021/jp807528q
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发表时间：
2009-01-22
影响因子：
3.3
通讯作者：
Skinner, J. L.
中科院分区：
文献类型：
--
作者：
Lin, Y. -S.;Shorb, J. M.;Mukherjee, P.;Zanni, M. T.;Skinner, J. L.
酰胺I振动模式主要与肽键羰基拉伸有关，长期以来一直用于红外光谱探测肽和蛋白质的结构和动力学。许多基于从头算的酰胺I振动频率图已经开发用于计算红外线形。本文提出了一种新的经验性酰胺I振动频率图。为了评估其性能，我们将该图谱应用于水溶液中同位素编辑的CD3-ζ膜肽束系统。计算出的2D-IR对角线宽度随残基的不同而变化，并且作为膜中位置的函数显示出不对称的模式。理论结果与同一系统的实验结果基本一致。通过分析计算的频率时间相关函数，发现2D-IR对角线宽度主要来自非均匀频率分布的贡献，由此可见，这些宽度是局部结构波动程度的良好探测。因此，线宽的不对称模式是由膜中束的不对称结构引起的。
The amide I vibrational mode, primarily associated with peptide-bond carbonyl stretches, has long been used to probe the structures and dynamics of peptides and proteins by infrared (IR) spectroscopy. A number of ab initio-based amide I vibrational frequency maps have been developed for calculating IR line shapes. In this paper a new empirical amide I vibrational frequency map is developed. To evaluate its performance, we applied this map to a system of isotope-edited CD3-ζ membrane peptide bundles in aqueous solution. The calculated 2D-IR diagonal linewidths vary from residue to residue and show an asymmetric pattern as a function of position in the membrane. The theoretical results are in fair agreement with experiments on the same system. Through analysis of the computed frequency time-correlation functions, it is found that the 2D-IR diagonal widths are dominated by contributions from the inhomogeneous frequency distributions, from which it follows that these widths are a good probe of the extent of local structural fluctuations. Thus the asymmetric pattern of linewidths follows from the asymmetric structure of the bundle in the membrane.
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影响因子：
6.3
作者：
BERENDSEN, HJC;VANDERSPOEL, D;VANDRUNEN, R
通讯作者：
VANDRUNEN, R
DOI：
10.1073/pnas.0701482104
发表时间：
2007-09-04
影响因子：
11.1
作者：
Auer, B.;Kumar, R.;Skinner, J. L.
通讯作者：
Skinner, J. L.
影响因子：
2.8
作者：
Fang, C;Wang, J;Hochstrasser, RM
通讯作者：
Hochstrasser, RM
影响因子：
4.4
作者：
Auer, B. M.;Skinner, J. L.
通讯作者：
Skinner, J. L.
影响因子：
4.4
作者：
Bour, P;Keiderling, TA
通讯作者：
Keiderling, TA