Investigation of Chiral Molecular Micelles by NMR Spectroscopy and Molecular Dynamics Simulation.

Kevin F Morris, Eugene J Billiot, Fereshteh H Billiot, Kenny B Lipkowitz, William M Southerland, Yayin Fang
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引用次数: 15

Abstract

NMR spectroscopy and molecular dynamics (MD) simulation analyses of the chiral molecular micelles poly-(sodium undecyl-(L,L)-leucine-valine) (poly-SULV) and poly-(sodium undecyl-(L,L)- valine-leucine) (poly-(SUVL)) are reported. Both molecular micelles are used as chiral selectors in electrokinetic chromatography and each consists of covalently linked surfactant chains with chiral dipeptide headgroups. To provide experimental support for the structures from MD simulations, NOESY spectra were used to identify protons in close spatial proximity. Results from the NOESY analyses were then compared to radial distribution functions from MD simulations. In addition, the hydrodynamic radii of both molecular micelles were calculated from NMR-derived diffusion coefficients. Corresponding radii from the MD simulations were found to be in agreement with these experimental results. NMR diffusion experiments were also used to measure association constants for polar and non-polar binaphthyl analytes binding to both molecular micelles. Poly(SUVL) was found to bind the non-polar analyte enantiomers more strongly, while the more polar analyte enantiomers interacted more strongly with poly(SULV). MD simulations in tum showed that poly(SUL V) had a more open structure that gave greater access for water molecules to the dipeptide headgroup region.

手性分子胶束的核磁共振光谱和分子动力学模拟研究。
报道了手性分子胶束聚(癸基钠-(L,L)-亮氨酸-亮氨酸)(聚- sulv)和聚(癸基钠-(L,L)-亮氨酸-亮氨酸)(聚-(SUVL))的核磁共振波谱和分子动力学(MD)模拟分析。这两种分子胶束在电动色谱中都被用作手性选择器,它们都由带有手性二肽头基的共价连接的表面活性剂链组成。为了给从MD模拟中得到的结构提供实验支持,我们使用NOESY光谱来识别空间接近的质子。然后将noesse分析的结果与MD模拟的径向分布函数进行比较。此外,根据核磁共振导出的扩散系数计算了两种分子胶束的水动力半径。MD模拟得到的相应半径与实验结果一致。核磁共振扩散实验还用于测量极性和非极性联萘分析物与两种分子胶束的结合常数。聚(SULV)与非极性分析物对映体的结合更强,而极性更强的分析物对映体与聚(SULV)的相互作用更强。MD模拟表明poly(SUL V)具有更开放的结构,使水分子更容易进入二肽头基区域。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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