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Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations

[Image: see text] We report on a vibrational study of the guanine–cytosine dimer tautomers using state-of-the-art quasiclassical trajectory and semiclassical vibrational spectroscopy. The latter includes possible quantum mechanical effects. Through an accurate comparison to the experimental spectra,...

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Autores principales: Botti, Giacomo, Ceotto, Michele, Conte, Riccardo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10577776/
https://www.ncbi.nlm.nih.gov/pubmed/37768143
http://dx.doi.org/10.1021/acs.jpclett.3c02073
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author Botti, Giacomo
Ceotto, Michele
Conte, Riccardo
author_facet Botti, Giacomo
Ceotto, Michele
Conte, Riccardo
author_sort Botti, Giacomo
collection PubMed
description [Image: see text] We report on a vibrational study of the guanine–cytosine dimer tautomers using state-of-the-art quasiclassical trajectory and semiclassical vibrational spectroscopy. The latter includes possible quantum mechanical effects. Through an accurate comparison to the experimental spectra, we are able to shine a light on the hydrogen bond network of one of the main subunits of DNA and put the experimental assignment on a solid footing. Our calculations corroborate the experimental conclusion that the global minimum Watson-and-Crick structure is not detected in the spectra, and there is no evidence of tunnel-effect-based double proton hopping. Our accurate assignment of the spectral features may also serve as a basis for the development of precise force fields to study the guanine–cytosine dimer.
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spelling pubmed-105777762023-10-17 Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations Botti, Giacomo Ceotto, Michele Conte, Riccardo J Phys Chem Lett [Image: see text] We report on a vibrational study of the guanine–cytosine dimer tautomers using state-of-the-art quasiclassical trajectory and semiclassical vibrational spectroscopy. The latter includes possible quantum mechanical effects. Through an accurate comparison to the experimental spectra, we are able to shine a light on the hydrogen bond network of one of the main subunits of DNA and put the experimental assignment on a solid footing. Our calculations corroborate the experimental conclusion that the global minimum Watson-and-Crick structure is not detected in the spectra, and there is no evidence of tunnel-effect-based double proton hopping. Our accurate assignment of the spectral features may also serve as a basis for the development of precise force fields to study the guanine–cytosine dimer. American Chemical Society 2023-09-28 /pmc/articles/PMC10577776/ /pubmed/37768143 http://dx.doi.org/10.1021/acs.jpclett.3c02073 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Botti, Giacomo
Ceotto, Michele
Conte, Riccardo
Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations
title Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations
title_full Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations
title_fullStr Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations
title_full_unstemmed Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations
title_short Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations
title_sort investigating the spectroscopy of the gas phase guanine–cytosine pair: keto versus enol configurations
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10577776/
https://www.ncbi.nlm.nih.gov/pubmed/37768143
http://dx.doi.org/10.1021/acs.jpclett.3c02073
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