Zobrazeno 1 - 7 of 7 pro vyhledávání: '"Marie Céline Van Severen"'
1
QM/MM study of the reaction mechanism of sulfite oxidase
Autor: Octav Caldararu, Kerstin Starke, Marie Céline Van Severen, Daniela Cioloboc, Ulf Ryde, Ebbe Nordlander, Ricardo A. Mata, Milica Feldt
Publikováno v: Scientific Reports, Vol 8, Iss 1, Pp 1-15 (2018)
Scientific Reports
Sulfite oxidase is a mononuclear molybdenum enzyme that oxidises sulfite to sulfate in many organisms, including man. Three different reaction mechanisms have been suggested, based on experimental and computational studies. Here, we study all three w
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48720fcffe49e1dc2c4826dce27ecd70
http://link.springer.com/article/10.1038/s41598-018-22751-6
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2
Straightforward Synthesis of (S)- and (R)-α-Trifluoromethyl Proline from Chiral Oxazolidines Derived from Ethyl Trifluoropyruvate
Autor: Marie-Céline Van Severen, Grégory Chaume, Thierry Brigaud, and Sinisa Marinkovic
Publikováno v: Organic Letters. 8:6123-6126
A concise synthesis of both enantiomers of α-Tfm-proline and (S)-α-Tfm-prolinol from ethyl trifluoropyruvate is reported. The key step is a diastereoselective allylation reaction of ethyl trifluoropyruvate and (R)-phenylglycinol-based oxazolidines
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::83a05d9430fb9d3c584506b7fd3f5485
https://doi.org/10.1021/ol062593+
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3
Toward a ligand specific of Pb2+ with respect to the Zn2+ and Ca2+ cations: A track from quantum chemistry
Autor: Olivier Parisel, Marie-Céline van Severen, Jean-Philip Piquemal, Robin Chaudret
Publikováno v: Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2012, 532, pp.9-12. ⟨10.1016/j.cplett.2012.02.037⟩
Chemical Physics Letters, 2012, 532, pp.9-12. ⟨10.1016/j.cplett.2012.02.037⟩
From computational chemistry simulations, a ligand has emerged that could be selective of Pb 2+ toward Zn 2+ and Ca 2+ , an important point when designing new chelators usable in vivo as remediation agents against lead poisoning (saturnism). Some ele
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::adad7cf4724ddc92878f07dd74a14be6
https://hal.archives-ouvertes.fr/hal-02126868
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4
Role of Cation Polarization in holo- and hemi- Directed [Pb(H 2 O) n ] 2+ Complexes and Development of a Pb 2+ Polarizable Force Field
Autor: Michael Devereux, Nohad Gresh, Olivier Parisel, Marie-Céline van Severen, Jean-Philip Piquemal
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2010, 7 (1), pp.138-147. ⟨10.1021/ct1004005⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2010, 7 (1), pp.138-147. ⟨10.1021/ct1004005⟩
Reduced Variational Space (RVS) calculations are reported that afford insight into the energetic origins of the hemi- and holo-directing behavior of [Pb(H2O)n](2+) complexes. It is shown that the distribution of ligands around the Pb(2+) center arise
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3fa36f41454d91a62817b9708db1d8e
https://hal.science/hal-02126874
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6
Concise access to enantiopure (S)- and (R)-alpha-trifluoromethyl pyroglutamic acids from ethyl trifluoropyruvate-based chiral CF3-oxazolides (Fox)
Autor: Grégory Chaume, Thierry Brigaud, Marie-Céline Van Severen, Louis Ricard
Publikováno v: Journal of Fluorine Chemistry
Journal of Fluorine Chemistry, Elsevier, 2008, 129 (11), pp.1104-1109. ⟨10.1016/j.jfluchem.2008.07.019⟩
A straightforward synthesis of enantiopure ( S )- and ( R )-α-Tfm-pyroglutamic acid is reported. The strategy is based on the use of a chiral CF 3 -hydroxymorpholinone intermediate conveniently obtained from ethyl trifluoropyruvate-based chiral CF 3
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f082afbfdb509aa9f404e541ae37d8f
https://hal.archives-ouvertes.fr/hal-00362507
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7
Straightforward synthesis of (S)- and (R)-alpha-trifluoromethyl proline from chiral oxazolidines derived from ethyl trifluoropyruvate
Autor: Grégory, Chaume, Marie-Céline, Van Severen, Sinisa, Marinkovic, Thierry, Brigaud
Publikováno v: Organic letters. 8(26)
[Structure: see text] A concise synthesis of both enantiomers of alpha-Tfm-proline and (S)-alpha-Tfm-prolinol from ethyl trifluoropyruvate is reported. The key step is a diastereoselective allylation reaction of ethyl trifluoropyruvate and (R)-phenyl
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::7c048255217f809418d8b1ecc2a4b1af
https://pubmed.ncbi.nlm.nih.gov/17165945
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