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pH-dependent X-ray Photoelectron Chemical Shifts and Surface Distribution of Cysteine in Aqueous Solution
- Source :
- The journal of physical chemistry. B 123 (2019): 3776–3785. doi:10.1021/acs.jpcb.9b00866, info:cnr-pdr/source/autori:Vincenzo Carravetta, Anderson Herbert de Abreu Gomes, Susanna Monti, Alexandra Mocellin, Ricardo R. T. Marinho, Olle Bjorneholm, Hans Agren, and Arnaldo Naves de Brito/titolo:pH-Dependent X-ray Photoelectron Chemical Shifts and Surface Distribution of Cysteine in Aqueous Solution/doi:10.1021%2Facs.jpcb.9b00866/rivista:The journal of physical chemistry. B/anno:2019/pagina_da:3776/pagina_a:3785/intervallo_pagine:3776–3785/volume:123
- Publication Year :
- 2019
- Publisher :
- American Chemical Society (ACS), 2019.
-
Abstract
- The distribution and protonation states of amino acids in water droplets is of considerable concern in studies on the formation of clouds in the atmosphere as well as in many biological contexts. In the present work we use the cysteine amino acid as a prototype example and explore the protonation states of this molecule in aqueous solution, which are strongly affected by the acidity of the environment and that also can show different distributions between surface and bulk. We use a combination of X-ray photoelectron chemical shift measurements, density functional theory calculations of the shifts and reactive force field molecular dynamics simulations of the underlying structural dynamics. We explore how the photoelectron spectra distinctly reflect the different protonation states that are generated by variation of the solution acidity and how the distribution of these protonation states can differ between bulk and surface regions. At specific pH values, we find that the distribution of the cysteine species at the surface is quite different from that in bulk, in particular, for the appearance in the surface region of species which do not exist in bulk. Some ramifications of this finding are discussed.
- Subjects :
- Ph dependent
Protonation
010402 general chemistry
Photochemistry
complex mixtures
01 natural sciences
Atmosphere
0103 physical sciences
Materials Chemistry
surface
Mathematics::Metric Geometry
Physical and Theoretical Chemistry
cysteine
computational spectroscopy
Physics::Atmospheric and Oceanic Physics
chemistry.chemical_classification
Quantitative Biology::Biomolecules
Aqueous solution
010304 chemical physics
Chemical shift
X-ray
Quantitative Biology::Genomics
0104 chemical sciences
Surfaces, Coatings and Films
Amino acid
chemistry
sense organs
aqueous solution
photoemission
Cysteine
Subjects
Details
- ISSN :
- 15205207 and 15206106
- Volume :
- 123
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry B
- Accession number :
- edsair.doi.dedup.....cf3f2d5ae86823dd5d49bec55f04f13e