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 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 Subject(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. Issue Date: 2014-06-19 Publisher: International Symposium on Molecular Spectroscopy Citation Info: Puzzarini, C.; Alonso, J.L.; Cabezas, C.; Peña, I.; Largo, L.; Barone, V.; Biczysko, M. ACCURATE CHARACTERIZATION OF THE PEPTIDE LINKAGE IN THE GAS PHASE: A JOINT QUANTUM-CHEMICAL AND ROTATIONAL SPECTROSCOPY STUDY OF THE GLYCINE DIPEPTIDE ANALOGUE. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RC12 Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/50848 DOI: https://doi.org/10.15278/isms.2014.RC12 Rights Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ Date Available in IDEALS: 2014-09-172015-04-14
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