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Updated: Aug 20, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Xe NMR lineshapes in channels of peptide molecular crystals
Igor Moudrakovski1, Dmitriy V Soldatov, John A Ripmeester
1Steacie Institute for Molecular Sciences, National Research Council, Ottawa, ON, Canada K1A OR6.
Abstract:
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.
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