University of Illinois Urbana-Champaign

Accurate Characterization Of The Peptide Linkage In The Gas Phase: A Joint Quantum-chemical And Rotational Spectroscopy Study Of The Glycine Dipeptide Analogue

Puzzarini, Cristina

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https://hdl.handle.net/2142/50848

Description

Title
Accurate Characterization Of The Peptide Linkage In The Gas Phase: A Joint Quantum-chemical And Rotational Spectroscopy Study Of The Glycine Dipeptide Analogue
Author(s)
Puzzarini, Cristina
Contributor(s)
  • Alonso, José L.
  • Cabezas, Carlos
  • Peña, Isabel
  • Largo, Laura
  • Barone, Vincenzo
  • Biczysko, Malgorzata
Issue Date
2014-06-19
Keyword(s)
Theory and Computation
Abstract
Accurate structures of aminoacids in the gas phase have been obtained by joint microwave and quantum-chemical investigations. However, the structure and conformational behavior of $\alpha$-aminoacids once incorporated into peptide chains are completely different and have not yet been characterized with the same accuracy. To fill this gap, we present here an accurate characterization of the simplest dipeptide analogue (N-acetylglycinamide) involving peptidic bonds. State-of-the-art quantum-chemical computations are complemented by a comprehensive study of the rotational spectrum using a combination of Fourier transform microwave spectroscopy with laser ablation. The coexistence of the $C_7$ and $C_5$ conformers has been proved and energetically as well as spectroscopically characterized. This joint theoretical-experimental investigation demonstrated the feasibility of obtaining accurate structures for flexible small biomolecules, thus paving the route to the elucidation of the inherent behavior of peptides.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Language
English
Permalink
http://hdl.handle.net/2142/50848
DOI
https://doi.org/10.15278/isms.2014.RC12
Copyright and License Information
Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY