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Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase fromCandida albicans studied by polarizable molecular mechanics and quantum mechanics
Céline Roux 1
Author
Nohad Gresh 2
Author
Lalith Perera 3
Author
Jean-Philip Piquemal 4
Author IdHAL : jean-philip-piquemal ORCID : https://orcid.org/0000-0001-6615-9426 ResearcherId : http://www.researcherid.com/rid/B-9901-2009
Laurent Salmon 1
Author
1
ICMO - ICMO (91405 ORSAY - France)
- UP11 - Université Paris-Sud - Paris 11 (Bâtiment 300 - 91405 Orsay cedex - France)
2
PMC - UMR_S 648 - Pharmacochimie Moléculaire et Cellulaire (Faculté de Médecine 45, rue des Saints-Pères 75270 PARIS CEDEX 06 - France)
- CNRS - Centre National de la Recherche Scientifique : IFR95 (France)
- INSERM - Institut National de la Santé et de la Recherche Médicale : U648 (101, rue de Tolbiac, 75013 Paris - France)
- UPD5 - Université Paris Descartes - Paris 5 : UMR_S648 (12, rue de l'École de Médecine - 75270 Paris cedex 06 - France)
3
NIEHS-NIH - National Institute of Environmental Health Sciences [Durham] (Research Triangle Park, Durham, NC, 27709 - United States)
- NIH - National Institutes of Health [Bethesda] (9000 Rockville Pike, Bethesda, Maryland 20892 - United States)
4
LCT - Laboratoire de chimie théorique (Tour 12-13, 4ème étage, 4 place Jussieu, Case Courrier 137, 75252 PARIS - France)
- UPMC - Université Pierre et Marie Curie - Paris 6 (4 place Jussieu - 75005 Paris - France)
- INC - Institut de Chimie du CNRS (3 Rue Michel-Ange 75 016 Paris - France)
- CNRS - Centre National de la Recherche Scientifique : UMR7616 / UPR9070 (France)
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Journal articles
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https://hal.archives-ouvertes.fr/hal-02126881
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Monday, May 13, 2019 - 7:32:31 AM
Last modification on : Thursday, March 31, 2022 - 8:20:03 AM
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Monday, May 13, 2019 - 7:32:31 AM
Last modification on : Thursday, March 31, 2022 - 8:20:03 AM
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- HAL Id : hal-02126881, version 1
- DOI : 10.1002/jcc.20586
Collections
CNRS | LCT | UPMC | UNIV-PARIS5 | SORBONNE-UNIVERSITE | SU-SCIENCES | UNIV-PARIS | UNIV-PARIS-SACLAY | INC-CNRS
Citation
Céline Roux, Nohad Gresh, Lalith Perera, Jean-Philip Piquemal, Laurent Salmon. Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase fromCandida albicans studied by polarizable molecular mechanics and quantum mechanics. Journal of Computational Chemistry, Wiley, 2007, 28 (5), pp.938-957. ⟨10.1002/jcc.20586⟩. ⟨hal-02126881⟩
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