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摘要:
Non-enzymatic glycation of proteins has been implicated as an important cause of the complications associated with diabetes and Alzheimer disease. It is well known that glycation involves the reactivity of, primarily, the ε-amino group of the lysines present in the protein. The immediate chemical environment of an amino group modulates the glycation reaction. In this work, several model helical peptides for protein glycation has been studied by resorting to QM:MM calculations through the ONIOM methodology. Some Conceptual DFT descriptors have been calculated that allowed the comparison of the chemical reactivity between the different model peptides in terms of the position of the Lys group and other spatially proximate amino acid residues.
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篇名 Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation
来源期刊 计算化学(英文) 学科 化学
关键词 HELICAL Model PEPTIDES Protein Glycation COMPUTATIONAL CHEMISTRY Molecular Modeling CONCEPTUAL DFT Chemical REACTIVITY Theory
年,卷(期) 2017,(2) 所属期刊栏目
研究方向 页码范围 65-73
页数 9页 分类号 O6
字数 语种
DOI
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研究主题发展历程
节点文献
HELICAL
Model
PEPTIDES
Protein
Glycation
COMPUTATIONAL
CHEMISTRY
Molecular
Modeling
CONCEPTUAL
DFT
Chemical
REACTIVITY
Theory
研究起点
研究来源
研究分支
研究去脉
引文网络交叉学科
相关学者/机构
期刊影响力
计算化学(英文)
季刊
2332-5968
武汉市江夏区汤逊湖北路38号光谷总部空间
出版文献量(篇)
53
总下载数(次)
0
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