发展和验证可转移酰胺 I 振动频率图谱用于肽。
Development and validation of transferable amide I vibrational frequency maps for peptides.
机构信息
Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.
出版信息
J Phys Chem B. 2011 Apr 7;115(13):3713-24. doi: 10.1021/jp200745r. Epub 2011 Mar 15.
Abstract
Infrared (IR) spectroscopy of the amide I band has been widely utilized for the analysis of peptides and proteins. Theoretical modeling of IR spectra of proteins requires an accurate and efficient description of the amide I frequencies. In this paper, amide I frequency maps for protein backbone and side chain groups are developed from experimental spectra and vibrational lifetimes of N-methylacetamide and acetamide in different solvents. The frequency maps, along with established nearest-neighbor frequency shift and coupling schemes, are then applied to a variety of peptides in aqueous solution and reproduce experimental spectra well. The frequency maps are designed to be transferable to different environments; therefore, they can be used for heterogeneous systems, such as membrane proteins.
摘要
红外（IR）光谱酰胺 I 带已广泛用于肽和蛋白质的分析。蛋白质的 IR 光谱的理论建模需要对酰胺 I 频率进行准确且高效的描述。在本文中，通过实验光谱和 N-甲基乙酰胺和乙酰胺在不同溶剂中的振动寿命，开发了用于蛋白质主链和侧链基团的酰胺 I 频率图。然后，将这些频率图与已建立的最近邻频率位移和耦合方案一起应用于各种在水溶液中的肽，并很好地重现了实验光谱。这些频率图旨在可转移到不同的环境中；因此，它们可用于异构体系，例如膜蛋白。
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