残留偶极耦合
化学
溶致性
偶极子
分子动力学
分析化学(期刊)
结晶学
物理化学
计算化学
色谱法
有机化学
液晶
相(物质)
作者
Clas Landersjö,Christer Höög,Arnold Maliniak,Göran Widmalm
摘要
The tetrasaccharide lacto-N-neotetraose, β-d-Galp-(1→4)-β-d-GlcpNAc−(1→3)-β-d-Galp-(1→4)-d-Glcp, was investigated by measurements of residual dipolar couplings in two lyotropic liquid crystalline media: (i) prepared from mixtures of dimyristoyl phosphatidylcholine and dihexanoyl phosphatidylcholine in water, and (ii) a ternary system consisting of cetylpyridinium chloride/n-hexanol/brine (200 mM NaCl in water). Computer simulations, both Monte Carlo and molecular dynamics, were performed where different force fields were employed. The molecular structures generated were used in the analysis of the experimental dipolar C−H couplings. This analysis indicated that in addition to different orientational tensors, a small conformational difference may be present for the oligosaccharide in the two media. This interpretation emerged from a procedure where the effect of rotation around one central glycosidic torsion angle on dipolar couplings was investigated. Thus, the approach based on measurement of dipolar couplings is a sensitive tool for investigation of molecular conformation.
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