Search: id:"swepub:oai:gup.ub.gu.se/306709" >
Water-biomolecule c...
Water-biomolecule clusters studied by photoemission spectroscopy and multilevel atomistic simulations: hydration or solvation?
-
Mattioli, G. (author)
-
Avaldi, L. (author)
-
Bolognesi, P. (author)
-
show more...
-
Bozek, J. D. (author)
-
Castrovilli, M. C. (author)
-
Chiarinelli, J. (author)
-
Domaracka, A. (author)
-
Indrajith, S. (author)
-
- Maclot, Sylvain, 1986 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU)
-
Milosavljevi, A. R. (author)
-
Nicolafrancesco, C. (author)
-
Rousseau, P. (author)
-
show less...
-
(creator_code:org_t)
- 2021
- 2021
- English.
-
In: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 23:28, s. 15049-15058
- Related links:
-
https://pubs.rsc.org...
-
show more...
-
https://gup.ub.gu.se...
-
https://doi.org/10.1...
-
show less...
Abstract
Subject headings
Close
- The properties of mixed water-uracil nanoaggregates have been probed by core electron-photoemission measurements to investigate supramolecular assembly in the gas phase driven by weak interactions. The interpretation of the measurements has been assisted by multilevel atomistic simulations, based on semi-empirical tight-binding and DFT-based methods. Our protocol established a positive-feedback loop between experimental and computational techniques, which has enabled a sound and detailed atomistic description of such complex heterogeneous molecular aggregates. Among biomolecules, uracil offers interesting and generalized skeletal features; its structure encompasses an alternation of hydrophilic H-bond donor and acceptor sites and hydrophobic moieties, typical in biomolecular systems, that induces a supramolecular core-shell-like organization of the mixed clusters with a water core and an uracil shell. This structure is far from typical models of both solid-state hydration, with water molecules in defined positions, or liquid solvation, where disconnected uracil molecules are completely surrounded by water.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- photoelectron-spectroscopy
- uracil
- fragmentation
- energies
- spectrum
- isomers
- thymine
- Chemistry
- Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database
- By the author/editor
-
Mattioli, G.
-
Avaldi, L.
-
Bolognesi, P.
-
Bozek, J. D.
-
Castrovilli, M. ...
-
Chiarinelli, J.
-
show more...
-
Domaracka, A.
-
Indrajith, S.
-
Maclot, Sylvain, ...
-
Milosavljevi, A. ...
-
Nicolafrancesco, ...
-
Rousseau, P.
-
show less...
- About the subject
-
- NATURAL SCIENCES
-
NATURAL SCIENCES
-
and Physical Science ...
- Articles in the publication
-
Physical Chemist ...
- By the university
-
University of Gothenburg