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Water-biomolecule c...
Water-biomolecule clusters studied by photoemission spectroscopy and multilevel atomistic simulations: hydration or solvation?
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Mattioli, G. (författare)
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Avaldi, L. (författare)
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Bolognesi, P. (författare)
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Bozek, J. D. (författare)
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Castrovilli, M. C. (författare)
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Chiarinelli, J. (författare)
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Domaracka, A. (författare)
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Indrajith, S. (författare)
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- Maclot, Sylvain, 1986 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU)
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Milosavljevi, A. R. (författare)
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Nicolafrancesco, C. (författare)
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Rousseau, P. (författare)
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(creator_code:org_t)
- 2021
- 2021
- Engelska.
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Ingår i: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 23:28, s. 15049-15058
- Relaterad länk:
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https://pubs.rsc.org...
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https://gup.ub.gu.se...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- photoelectron-spectroscopy
- uracil
- fragmentation
- energies
- spectrum
- isomers
- thymine
- Chemistry
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas
- Av författaren/redakt...
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Mattioli, G.
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Avaldi, L.
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Bolognesi, P.
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Bozek, J. D.
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Castrovilli, M. ...
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Chiarinelli, J.
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visa fler...
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Domaracka, A.
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Indrajith, S.
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Maclot, Sylvain, ...
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Milosavljevi, A. ...
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Nicolafrancesco, ...
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Rousseau, P.
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visa färre...
- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Fysik
- Artiklar i publikationen
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Physical Chemist ...
- Av lärosätet
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Göteborgs universitet