title: Xe NMR lineshapes in channels of peptide molecular crystals.
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.
authors.affiliation: Steacie Institute for Molecular Sciences, National Research Council, Ottawa, ON, Canada K1A OR6.
authors.forename: Igor
authors.initials: I
authors.lastname: Moudrakovski
authors.forename: Dmitriy V
authors.initials: DV
authors.lastname: Soldatov
authors.forename: John A
authors.initials: JA
authors.lastname: Ripmeester
authors.forename: Devin N
authors.initials: DN
authors.lastname: Sears
authors.forename: Cynthia J
authors.initials: CJ
authors.lastname: Jameson
mesh_terms: D000409:Alanine / Q000737:chemistry; D003460:Crystallization; D003461:Crystallography; D018360:Crystallography, X-Ray; D004583:Electrons; D006358:Hot Temperature; D007700:Kinetics; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D008962:Models, Theoretical; D009010:Monte Carlo Method; D010455:Peptides / Q000737:chemistry*; D010825:Physics / Q000379:methods; D013696:Temperature; D014633:Valine / Q000737:chemistry; D014978:Xenon / Q000737:chemistry*
chemical_list: D010455:Peptides; D014978:Xenon; D014633:Valine; D000409:Alanine