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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural dynamics of N-propionyl-d-glucosamine probed by infrared spectroscopies and Ab initio computations
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Structural dynamics of N-propionyl-d-glucosamine probed by infrared spectroscopies and Ab initio computations

机译：N-丙酰-d-葡萄糖胺的红外光谱和从头算计算的结构动力学

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摘要

N-Acylglucosamine is an important component in many oligosaccharides in eukaryotes, where it plays a very important biological role. Located between a glucose ring and an alkyl group of such species is an amide unit (-CONH-), which exhibits an infrared absorption band, mainly due to the C=O stretching, in the region of 1600-1700 cm~(-1), similar to the amide-I band found in polypeptides. In this work, vibrational properties of such an "amide-I mode" in N-propionyl-d-glucosamine (GlcNPr) are examined in three typical solvents (water, methanol, and dimethylsulfoxide) by using steady-state infrared and femtosecond infrared dispersed pump-probe spectroscopies. As a result of solute-solvent interactions, multiple structured GlcNPr-solvent clusters are formed in water and methanol but are unlikely in dimethylsulfoxide. The vibrational relaxation rate of the amide-I mode is slightly frequency-dependent, supporting the presence of multiple solvated structures. Further, the amide-I lifetime is significantly shorter in GlcNPr than that in a well-known monopeptide, N-methylacetamide, which can be attributed to the presence of additional downstream vibrational modes caused by the sugar unit. Ab initio molecular dynamics simulations are used to reveal microscopic details of the first solvation shell of GlcNPr. Our results demonstrate that the amide-I mode in glucosamine exhibits both structural and solvent sensitivities that can be used to characterize the three-dimensional arrangement of sugar residues and their structural dynamics in glycopeptides.
机译：N-酰基氨基葡萄糖是真核生物许多低聚糖中的重要成分，在其中起着非常重要的生物学作用。酰胺单元（-CONH-）位于葡萄糖环和此类物种的烷基之间，该酰胺单元在1600-1700 cm〜（-1）的范围内表现出红外吸收带，主要是由于C = O拉伸），类似于在多肽中发现的酰胺I带。在这项工作中，通过使用稳态红外和飞秒红外散射，在三种典型溶剂（水，甲醇和二甲基亚砜）中研究了这种N-丙酰基-d-葡萄糖胺（GlcNPr）中“酰胺I模式”的振动特性。泵探针光谱学。溶质-溶剂相互作用的结果是，在水和甲醇中形成了多个结构化的GlcNPr-溶剂簇，但在二甲基亚砜中却不太可能。酰胺-I模式的振动弛豫速率与频率略有相关，从而支持多个溶剂化结构的存在。此外，在GlcNPr中，酰胺I的寿命明显短于众所周知的单肽N-甲基乙酰胺，这可以归因于由糖单元引起的另外的下游振动模式的存在。从头算分子动力学模拟被用来揭示GlcNPr的第一个溶剂化壳的微观细节。我们的结果表明，葡糖胺中的酰胺I模式具有结构敏感性和溶剂敏感性，可用于表征糖残基的三维排列及其在糖肽中的结构动力学。

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