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Magnetochemistry 2018, 4(3), 30; https://doi.org/10.3390/magnetochemistry4030030

Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OH

1
Graduate School of Engineering Science, Yokohama National University, Yokohama 2408501, Japan
2
Graduate School of Engineering, Yokohama National University, Yokohama 2408501, Japan
3
School of Engineering and Applied Sciences, National University of Mongolia, Ulaanbaatar 14201, Mongolia
*
Author to whom correspondence should be addressed.
Received: 28 April 2018 / Revised: 22 June 2018 / Accepted: 26 June 2018 / Published: 29 June 2018
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Abstract

Solid-state nuclear magnetic resonance (NMR) spectroscopy provides significant structural information regarding the conformation and dynamics of a variety of solid samples. In this study, we recorded the 13C and 15N solid-state NMR spectra of a self-assembled isoleucine-phenylalanine (Ile–Phe–OH) dipeptide. Immediately after the addition of hexane to a solution of concentrated peptide in ethyl acetate, the peptide visually aggregated into a nanofiber. Then, we obtained well-resolved 13C and 15N NMR signals of the natural, isotopic-abundant Ile–Phe–OH peptide in the nanofiber. Furthermore, we calculated the chemical shift values of the reported crystal structure of the Ile–Phe dipeptide via the density functional theory (DFT) calculation and compared these results with the experimental values. Notably, the two sets of values were in good agreement with each other, which indicated that the self-assembled structure closely reflected the crystal structure. Therefore, herein, we demonstrated that solid-state NMR characterization combined with DFT calculations is a powerful method for the investigation of molecular structures in self-assembled short peptides. View Full-Text
Keywords: solid-state NMR; dipeptide; self-assembly; natural isotopic abundance solid-state NMR; dipeptide; self-assembly; natural isotopic abundance
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Kawamura, I.; Shirakata, H.; Ozawa, Y.; Mijiddorj, B.; Ueda, K. Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OH. Magnetochemistry 2018, 4, 30.

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