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通过核磁共振氢谱（¹H-NMR）和分子动力学研究果胶酸片段的溶液构象

Solution conformation of a pectic acid fragment by 1H-NMR and molecular dynamics.

作者信息

Di Nola A, Fabrizi G, Lamba D, Segre A L

机构信息

Dipartimento di Chimica, Università di Roma, La Sapienza, Italy.

出版信息

Biopolymers. 1994 Apr;34(4):457-62. doi: 10.1002/bip.360340403.

DOI:10.1002/bip.360340403
PMID:8186359
Abstract

1H-NMR and molecular dynamics simulations in vacuo and in water of (1-->4)-alpha-D-galacturono-disaccharide were performed. The results of the molecular dynamics simulations showed that the molecule fluctuates between two conformations characterized by different values of torsion angles around the glycosidic linkage and two different intramolecular hydrogen bonds. When these conformations are extrapolated to a regular polymeric structure, they generate pectic acid compatible with a 2(1)- or a right-handed 3(1)-helix.

摘要

对（1→4）-α-D-半乳糖醛酸二糖进行了真空和水中的1H-NMR以及分子动力学模拟。分子动力学模拟结果表明，该分子在两种构象之间波动，这两种构象的特征是糖苷键周围扭转角的值不同，且存在两种不同的分子内氢键。当将这些构象外推到规则的聚合物结构时，它们会生成与2(1)-螺旋或右手3(1)-螺旋相容的果胶酸。

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