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  On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone

Domingos, S. R., Pérez, C., & Schnell, M. (2017). On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone. The Journal of Chemical Physics, 147(12): 124310. doi:10.1063/1.4997162.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-9DB3-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0002-4ED7-5
Genre: Journal Article

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https://dx.doi.org/10.1063/1.4997162 (Publisher version)
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 Creators:
Domingos, S. R.1, 2, Author              
Pérez, C.1, 2, Author              
Schnell, M.1, 2, 3, Author              
Affiliations:
1Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938292              
2Deutsches Elektronen-Synchrotron DESY, ou_persistent22              
3Christian-Albrechts-Universität zu Kiel, ou_persistent22              

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 Abstract: We use high-resolution rotational spectroscopy to investigate the structural intricacies of the lactone form of mevalonic acid, precursor of the mevalonate pathway. By combining microwave spectroscopy with supersonic expansions and quantum-chemical calculations, we determine the two most stable conformations of the precursor. Complementary micro-solvation studies reveal that aggregation of the first water molecule induces a substantial structural rearrangement comprising a hydroxy rotation and an endocyclic core torsion to create a favourable geometry to accommodate the water molecule. We discuss the conformational aspects of the precursor in isolation and under micro-hydrated conditions.

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Language(s): eng - English
 Dates: 2017-07-212017-09-122017-09-212017-09-28
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4997162
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Project name : This work has been supported by the excellence clus- ter “the Hamburg Centre for Ultrafast Imaging–Structure, Dynamics and Control of Matter at the Atomic Scale” of the Deutsche Forschungsgemeinschaft. S.R.D. acknowledges a Postdoctoral Research Fellowship from the Alexander von Humboldt Foundation. We acknowledge the use of the GWDG computer cluster.
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 147 (12) Sequence Number: 124310 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: /journals/resource/954922836226