Structural dynamics and vibrational feature of N-Acetyl-D-glucosamine in aqueous solution

被引：5

作者：

Dai, Ya'nan ^{[1
,2
]}

Wu, Yulan ^{[1
,2
]}

Lan, Huaying ^{[1
,2
]}

Ning, Wenfeng ^{[1
,2
]}

Chen, Feng ^{[3
]}

Yan, Guiyang ^{[3
]}

Cai, Kaicong ^{[1
,2
]}

机构：

[1] Fujian Normal Univ, Coll Chem & Mat Sci, Fujian Prov Key Lab Adv Mat Oriented Chem Engn, Fuzhou 350007, Peoples R China

[2] Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China

[3] Ningde Normal Univ, Fujian Prov Key Lab Featured Biochem & Chem Mat, Ningde 352100, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2021年 / 259卷

基金：

中国国家自然科学基金;

关键词：

N-Acetyl-D-glucosamine; Vibrational spectroscopy; Molecular dynamics simulation; DFT calculations; AMIDE-I MODE; FORCE-FIELD; MOLECULAR-DYNAMICS; FREQUENCY MAP; BETA-PEPTIDE; SPECTROSCOPY; SENSITIVITY; SIMULATION; MECHANICS; SOLVENT;

D O I：

10.1016/j.saa.2021.119918

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Molecular dynamics simulations and DFT calculations were performed for the demonstration of the structural dynamics and vibrational feature of N-Acetyl-D-glucosamine (NAG) in solution phase. The interactions between NAG and solvent molecules were evaluated through spatial distribution function and radial distribution function, and the preferred conformations of NAG in aqueous solution were revealed by cluster analysis. Results from normal mode analysis show that the solvent induced structural fluctuation of NAG could be reflected in the vibrational feature of specific chromophores, thus we can evaluate the molecular structure with the help of its vibrational signature based on the built correlation between molecular structure and vibrational frequencies of specific groups. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：6

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