肽分子晶体通道中的氙核磁共振线形
Xe NMR lineshapes in channels of peptide molecular crystals.
作者信息
Moudrakovski Igor, Soldatov Dmitriy V, Ripmeester John A, Sears Devin N, Jameson Cynthia J
机构信息
Steacie Institute for Molecular Sciences, National Research Council, Ottawa, ON, Canada K1A OR6.
出版信息
Proc Natl Acad Sci U S A. 2004 Dec 28;101(52):17924-9. doi: 10.1073/pnas.0405348101. Epub 2004 Dec 13.
To further an understanding of the nature of information available from Xe chemical shifts in cavities in biological systems, it would be advantageous to start with Xe in regular nanochannels that have well known ordered structures built from amino acid units. In this paper, we report the experimental observation of Xe NMR lineshapes in peptide channels, specifically the self-assembled nanochannels of the dipeptide L-Val-L-Ala and its retroanalog L-Ala-L-Val in the crystalline state. We carry out grand canonical Monte Carlo simulations of Xe in these channels to provide a physical understanding of the observed Xe lineshapes in these two systems.
为了进一步理解生物系统中空穴内氙化学位移所提供信息的本质，从具有由氨基酸单元构建的众所周知的有序结构的规则纳米通道中的氙开始研究将是有益的。在本文中，我们报告了肽通道中氙核磁共振线形的实验观察结果，特别是二肽L-缬氨酸-L-丙氨酸及其逆类似物L-丙氨酸-L-缬氨酸在晶体状态下的自组装纳米通道。我们对这些通道中的氙进行了巨正则蒙特卡罗模拟，以从物理角度理解在这两个系统中观察到的氙线形。
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