NDLI: Effect of Protonation on the Molecular Structure of Adenosine 5′-Triphosphate: A Combined Theoretical and Near Edge X-ray Absorption Fine Structure Study

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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

Content Provider	Hyper Articles en Ligne (HAL)
Author	Mattioli, Giuseppe Schürmann, Robin Nicolafrancesco, Chiara Giuliani, Alexandre Milosavljević, Aleksandar, R
Abstract	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.
Related Links	https://hal.science/hal-04288993/file/mattioli-et-al-2023-effect-of-protonation-on-the-molecular-structure-of-adenosine-5-triphosphate-a-combined-theoretical.pdf
e-ISSN	19487185
DOI	10.1021/acs.jpclett.3c01666
Journal	Journal of Physical Chemistry Letters
Issue Number	45
Volume Number	14
Language	English
Publisher	HAL CCSD American Chemical Society
Publisher Date	2023-11-16
Access Restriction	Open
Subject Keyword	Adenine Ions Molecules X-ray absorption near edge spectroscopy Metrics & More Article Recommendations Reaction mechanisms Chemical Sciences Physics [physics]
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Nanoscience and Nanotechnology Materials Science Chemical Engineering Physics and Astronomy

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