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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,...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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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. |
format | Online Article Text |
id | pubmed-10577776 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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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