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本文引用的文献

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All-atom empirical potential for molecular modeling and dynamics studies of proteins.蛋白质分子建模和动力学研究的全原子经验势。
J Phys Chem B. 1998 Apr 30;102(18):3586-616. doi: 10.1021/jp973084f.
2
Utilizing Lifetimes to Suppress Random Coil Features in 2D IR Spectra of Peptides.利用寿命抑制肽二维红外光谱中的无规卷曲特征。
J Phys Chem Lett. 2011 Aug 25;2(18):2357-2361. doi: 10.1021/jz201024m.
3
2DIR spectroscopy of human amylin fibrils reflects stable β-sheet structure.人胰岛淀粉样多肽纤维的 2DIR 光谱反映了稳定的β-折叠结构。
J Am Chem Soc. 2011 Oct 12;133(40):16062-71. doi: 10.1021/ja204035k. Epub 2011 Sep 15.
4
Proton transport in biological systems can be probed by two-dimensional infrared spectroscopy.二维红外光谱可用于探测生物体系中的质子迁移。
J Chem Phys. 2011 Jan 28;134(4):044502. doi: 10.1063/1.3522770.
5
Dry amyloid fibril assembly in a yeast prion peptide is mediated by long-lived structures containing water wires.干性淀粉样纤维在酵母朊病毒肽中的组装是由含有水线的长寿命结构介导的。
Proc Natl Acad Sci U S A. 2010 Dec 14;107(50):21459-64. doi: 10.1073/pnas.1008616107. Epub 2010 Nov 22.
6
Structural classification of the amide I sites of a beta-hairpin with isotope label 2DIR spectroscopy.利用同位素标记 2DIR 光谱学对 β-发夹酰胺 I 位点进行结构分类。
Phys Chem Chem Phys. 2010 Aug 28;12(32):9347-57. doi: 10.1039/b925645h. Epub 2010 Jul 1.
7
2D IR line shapes probe ovispirin peptide conformation and depth in lipid bilayers.2D IR 线谱探测卵松弛肽在脂质双层中的构象和深度。
J Am Chem Soc. 2010 Mar 3;132(8):2832-8. doi: 10.1021/ja9101776.
8
2D IR provides evidence for mobile water molecules in beta-amyloid fibrils.二维红外光谱为β-淀粉样蛋白原纤维中的可移动水分子提供了证据。
Proc Natl Acad Sci U S A. 2009 Oct 20;106(42):17751-6. doi: 10.1073/pnas.0909888106. Epub 2009 Oct 8.
9
2D-IR experiments and simulations of the coupling between amide-I and ionizable side chains in proteins: application to the Villin headpiece.蛋白质中酰胺-I与可电离侧链之间耦合的二维红外实验与模拟：在维林头部结构域中的应用
J Phys Chem B. 2009 Aug 13;113(32):11260-73. doi: 10.1021/jp900245s.
10
Coherent infrared multidimensional spectra of the OH stretching band in liquid water simulated by direct nonlinear exciton propagation.通过直接非线性激子传播模拟液态水中OH伸缩振动带的相干红外多维光谱。
J Chem Phys. 2009 May 14;130(18):184501. doi: 10.1063/1.3120771.

通过二维红外测量和模拟对淀粉样纤维中按残基排序的酰胺 I 振动的频率分布。

Frequency distribution of the amide-I vibration sorted by residues in amyloid fibrils revealed by 2D-IR measurements and simulations.

机构信息

Institut des Sciences Moléculaires d'Orsay, UMR CNRS 8214, Université Paris-Sud 11, 91405 Orsay, France.

出版信息

J Phys Chem B. 2012 Mar 15;116(10):3322-30. doi: 10.1021/jp2096423. Epub 2012 Mar 6.

DOI:10.1021/jp2096423
PMID:22338639
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3314731/
Abstract

The infrared optical response of amyloid fibrils Aβ(1-40) is investigated. Simulations of two models corresponding to different protonation states are compared with experiment. The simulations reveal that vibrational frequency distributions inside the fibrils are dominated by side chain fluctuations. We further confirm earlier suggestions based on 2D-IR measurements that water molecules can be trapped inside the fibrils.

摘要

研究了淀粉样纤维 Aβ(1-40)的红外光学响应。比较了对应于不同质子化状态的两种模型的模拟与实验结果。模拟表明，纤维内部的振动频率分布主要由侧链波动决定。我们进一步证实了基于 2D-IR 测量的早期建议，即水分子可以被困在纤维内部。