Theoretical Chemistry

Marie-Celine Van Severen

Post-doctoral student

Research interests

• Enzymatic mechanisms
• QM/MM methods
• Metal-protein interaction

Ongoing projects

• Mechanism of sulfite oxydase
• Understanding the difference of oxidation state of Fe₄S₄ between Ferredoxin and HiPIP

List of publications

• Straightforward Synthesis of (S)- and (R)--Trifluoromethyl Proline from Chiral Oxazolidines Derived from Ethyl Trifluoropyruvate
  G. Chaume, M.-C. Van Severen, S. Marinkovic, and T. Brigaud
  Org. Lett., 8(26), 6123 (2006), [DOI]
• Concise access to enantiopure (S)- and (R)-α-trifluoromethyl pyroglutamic acids from ethyl trifluoropyruvate-based chiral CF3-oxazolidines
  G. Chaume, M.-C. Van Severen, L. Ricard and T. Brigaud,
  J. Fluorine Chem., (2008), [DOI]
• What can be learnt on biological or biomimetic systems with the topological analysis of the electron localization function?
  J.-P. Piquemal, J. Pilmé, O. Parisel, H. Gérard, I. Fourré J. Bergès, C. Gourlaouen, A. de la Lande, M. C. Van Severen and B. Silvi
  Int. J. Quant. Chem., 108, 1951 (2008), [DOI]
• Chiral CF3-allylmorpholi none: a key intermediate for the synthesis of enantiopure a-trifluoromethyl alpha-amino acids
  Caupene, C, G. Chaume, M.-C. Van Severen, S. Marinkovic, and T. Brigaud
  J. Pep. Sc., 14(8), 48 (2008)
• Progress towards accurate molecular modeling of metal complexes using polarizable force fields
  R. Chaudret, S. Ulmer, M.-C. van Severen, N. Gresh, O. Parisel, G. A. Cisneros , T. A. Darden and J-P Piquemal
  AIP Conf. Proc., 1102, 185, (2009), [DOI]
• Application of the Topological Analysis of the Electronic Localization Function to Archetypical [Pb(II)Ln]p Complexes: The Bonding of Pb2+ Revisited
  M.-C. van Severen, C. Gourlaouen and O. Parisel
  J. Comp. Chem., 31(1), 185 (2009) [DOI].
• Beyond holo/hemidirectionality in Pb(II) complexes: can the valence lone pair be bisdirected?
  M.-C. van Severen, J-P. Piquemal and O. Parisel
  Chem. Phys. Lett., 478, 17. (2009) [DOI].
• Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields
  R. Chaudret, B. de Courcy, P.Y. Ren, J.C. Wu, M.-C. van Severen, O. Parisel, A. Marjolin and J-P. Piquemal
  In Handbook of Research on Computational and Systems Biology: Interdisciplinary Applications, (2010), Eds L. A Liu, D. Wei, Y. Lii, IGI Publishing, Hershey, Pennsylvania, USA.
• Lead Substitution in Synaptotagmin: A Case Study
  M.-C. van Severen, J.-P. Piquemal and O. Parisel
  J. Phys. Chem. B, 114 (11),4005 (2010) [DOI]
• The Role of Cation Polarization in holo- and hemi-Directed [Pb(H₂O)_n]²⁺ Complexes and Development of a Pb2+ Polarizable Force Field
  M. Devereux, M.-C. van Severen, O. Parisel, J-P Piquemal, N. Gresh,
  J. Chem. Theo. Comput, (2010) [DOI]