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Effect of Protonation on the Molecular Structure of Adenosine 5′-Triphosphate: A Combined Theoretical and Near Edge X-ray Absorption Fine Structure Study
[Image: see text] The present work combines the near edge X-ray absorption mass spectrometry of a protonated adenosine 5′-triphosphate (ATP) molecule isolated in an ion trap with (time-dependent) density functional theory calculations. Our study unravels the effect of protonation on the ATP structur...
| 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/PMC10658619/ https://www.ncbi.nlm.nih.gov/pubmed/37925744 http://dx.doi.org/10.1021/acs.jpclett.3c01666 |
| _version_ | 1785148229580488704 |
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| author | Mattioli, Giuseppe Schürmann, Robin Nicolafrancesco, Chiara Giuliani, Alexandre Milosavljević, Aleksandar R. |
| author_facet | Mattioli, Giuseppe Schürmann, Robin Nicolafrancesco, Chiara Giuliani, Alexandre Milosavljević, Aleksandar R. |
| author_sort | Mattioli, Giuseppe |
| collection | PubMed |
| description | [Image: see text] The present work combines the near edge X-ray absorption mass spectrometry of a protonated adenosine 5′-triphosphate (ATP) molecule isolated in an ion trap with (time-dependent) density functional theory calculations. Our study unravels the effect of protonation on the ATP structure and its spectral properties, providing structure–property relationships at atomistic resolution for protonated ATP (ATPH) isolated in the gas-phase conditions. On the other hand, the present C and N K-edge X-ray absorption spectra of isolated ATPH appear closely like those previously reported for solvated ATP at low pH. Therefore, the present work should be relevant for further investigation and modeling of structure–function properties of protonated adenine and ATP in complex biological environments. |
| format | Online Article Text |
| id | pubmed-10658619 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2023 |
| publisher | American Chemical Society |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-106586192023-11-20 Effect of Protonation on the Molecular Structure of Adenosine 5′-Triphosphate: A Combined Theoretical and Near Edge X-ray Absorption Fine Structure Study Mattioli, Giuseppe Schürmann, Robin Nicolafrancesco, Chiara Giuliani, Alexandre Milosavljević, Aleksandar R. J Phys Chem Lett [Image: see text] The present work combines the near edge X-ray absorption mass spectrometry of a protonated adenosine 5′-triphosphate (ATP) molecule isolated in an ion trap with (time-dependent) density functional theory calculations. Our study unravels the effect of protonation on the ATP structure and its spectral properties, providing structure–property relationships at atomistic resolution for protonated ATP (ATPH) isolated in the gas-phase conditions. On the other hand, the present C and N K-edge X-ray absorption spectra of isolated ATPH appear closely like those previously reported for solvated ATP at low pH. Therefore, the present work should be relevant for further investigation and modeling of structure–function properties of protonated adenine and ATP in complex biological environments. American Chemical Society 2023-11-05 /pmc/articles/PMC10658619/ /pubmed/37925744 http://dx.doi.org/10.1021/acs.jpclett.3c01666 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 | Mattioli, Giuseppe Schürmann, Robin Nicolafrancesco, Chiara Giuliani, Alexandre Milosavljević, Aleksandar R. Effect of Protonation on the Molecular Structure of Adenosine 5′-Triphosphate: A Combined Theoretical and Near Edge X-ray Absorption Fine Structure Study |
| title | Effect of Protonation
on the Molecular Structure of
Adenosine 5′-Triphosphate: A Combined Theoretical and Near
Edge X-ray Absorption Fine Structure Study |
| title_full | Effect of Protonation
on the Molecular Structure of
Adenosine 5′-Triphosphate: A Combined Theoretical and Near
Edge X-ray Absorption Fine Structure Study |
| title_fullStr | Effect of Protonation
on the Molecular Structure of
Adenosine 5′-Triphosphate: A Combined Theoretical and Near
Edge X-ray Absorption Fine Structure Study |
| title_full_unstemmed | Effect of Protonation
on the Molecular Structure of
Adenosine 5′-Triphosphate: A Combined Theoretical and Near
Edge X-ray Absorption Fine Structure Study |
| title_short | Effect of Protonation
on the Molecular Structure of
Adenosine 5′-Triphosphate: A Combined Theoretical and Near
Edge X-ray Absorption Fine Structure Study |
| title_sort | effect of protonation
on the molecular structure of
adenosine 5′-triphosphate: a combined theoretical and near
edge x-ray absorption fine structure study |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10658619/ https://www.ncbi.nlm.nih.gov/pubmed/37925744 http://dx.doi.org/10.1021/acs.jpclett.3c01666 |
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