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Accueil du site > Pages Personnelles > Gaigeot Marie-Pierre > Recherche

Recherche

PLEASE GO TO http://mpgaigeot-research.fr/ FOR MY CURRENT WEBSITE - The present website is not maintained anymore -

My email address is : mgaigeot@univ-evry.fr

Version anglaise uniquement disponible

Thématiques de recherche

- Modeling the infrared spectroscopy of biomimetic molecules with ab initio Car-Parrinello molecular dynamics simulations.

This theme is in relation with IR experiments performed in the aqueous phase, or with IR-MPD (InfraRed MultiPhoton Dissociation) experiments performed in the gas phase on the CLIO platform in Orsay.

Collaborations with Ph. Maître (LCP-Orsay), G. Ohanessian (DCMR-Ecole Polytechnique), J.P. Schermann - G. Grégoire et Ch. Desfrançois (LPL, Villetaneuse).

Collaborations with R. Vuilleumier (LPTMC, Paris 6), D. Borgis (LAMBE, Evry).


- Development of polarisable force fields for peptides and proteins, gas phase and aqueous phase.

Such developments are intended for the modeling of the IR spectroscopy of long peptides and proteins in the gas phase and in aqueous solution.


- We have also developped our own code of molecular dynamics simulations - MDVRY (development made by M. Souaille during his Post-Doc) - which can be used for classical dynamics of biomolecules or any other molecules in the gas phase and in the liquid phase.

This code is maintained by us and is applied in different studies. We have included atomic polarisation (Thole’s model) calculated through a "Car-Parrinello" dynamics approach. Polarisation effects can be taken into account at almost no cost (1.2-1.5 more time consuming when polarisation is included).


- Modeling the chemical reactivity of metal-biomimetic complexes in the gas phase with ab initio Car-Parrinello molecular dynamics simulations and with metadynamics simulations.

This theme is in close relation with the gas phase mass spectrometry experiments performed in the laboratory by J.Y. Salpin.


- Direct modeling of gas phase CID mass spectrometry experiments.

Ab initio molecular dynamics for the modeling of gas phase mass spectrometry experiments.

We model the Collision Induced Dissociation (CID) processes which occur in Mass Spectrometry

Theme in collaboration with R. Spezia (LAMBE, Evry), J.Y. Salpin (LAMBE, Evry), D. Borgis (LAMBE, Evry).


- Direct modeling of ESI mass spectrometry experiments.

Classical molecular dynamics for the modeling of electrospray ESI mass spectrometry experiments.

We develop theoretical models for investigating electrospray ESI processes which occur in Mass Spectrometry .

Theme in collaboration with R. Spezia (LAMBE, Evry), J.Y. Salpin (LAMBE, Evry), D. Borgis (LAMBE, Evry).


- Direct modeling of the Coulomb explosion of biomimetic molecules either in the gas phase or in the aqueous phase. This is done with combined TD-DFT and Car-Parrinello molecular dynamics simulations.

Modeling in relation with CID experiments performed by the group of P. Moretto-Capelle (IRSAMC, Toulouse) and L. Adoui (CIRIL, Caën).

This theme is in close collaboration with the group of M.F. Politis at IMPMC - Paris 6.

Collaborators involved in this theme : I. Tavernelli (EPFL, Lausanne), R. Vuilleumier (LPTMC, Paris 6), M.A. Hervé du Penhoat (IMPMC, Paris 6), C. Stia (former Post-Doc, now back in Argentina), P. Lopez-Tarifa (Universitat Autonoma Madrid, group of F. Martin).

Collaborateurs

-  List of Collaborators :

  • D. Borgis (Université d’Evry val d’Essonne, LAMBE)
  • P. Dugourd et I. Compagnon (Université Lyon, LASIM), F. Calvo (Université Toulouse, LPQ)
  • P.A. Hervieux (Strasbourg)
  • Ph. Maître (Université Orsay, LCP)
  • F. Martin (Universitat Autonoma de Madrid, Spain)
  • M. Miller (Cambridge University, UK)
  • G. Ohanessian (Ecole Polytechnique, DCMR)
  • P. Parneix, M. Basire et V.O. Nguyen Thi (Université Orsay, LPPM & LCP)
  • M.F. Politis (Université P/M Curie, IMPMC)
  • J.Y. Salpin, R. Daniel, T. Cartailler (Université d’Evry val d’Essonne, LAMBE)
  • J.P. Schermann, G. Grégoire, Ch. Desfrançois (Université Villetaneuse, LPL)
  • J.P. Simons et T. Vaden (Oxford University, UK)
  • M. Sprik (Cambridge University, UK)
  • I. Tavernelli (Ecole Polytechnique Fédérale de Lausanne, Suisse)
  • R. Vuilleumier (Université P/M Curie, LPTMC)

- Post-Doctoral collaborators :

  • David Bonhommeau - Arrival in September 2008
  • Alvaro Cimas-Samaniego - Arrival in May 2007
  • Riccardo Spezia, from feb 2005 to june 2006, co-directed with T. Cartailler (LAMBE Evry). R. Spezia is now researcher CR2-CNRS at LAMBE - Evry. See his web site
  • Claudine Gutlé, from sept 2004 to sept 2006, co-directed with J.Y. Salpin and T. Cartailler (LAMBE Evry). Cl. Gutlé is now Assistant Professor at LISA-Paris 7.
  • Codruta Marinica, from sep 2004 to nov 2006, co-directed with D. Borgis (LAMBE Evry). She is now Post-Doc at LCAM - Orsay.
  • Marc Souaille, from march 2004 to sept 2005, co-directed with D. Borgis (LAMBE Evry).
  • Carlos Stia, from sept 2004 to sept 2005, co-directed with M.F. Politis (IMPMC Paris 6). C. Stia is back at Rosario - Argentina.

- PhD students :

  • F. Bellencontre, Works on Polarisable force fields, Thesis co-directed by D. Borgis and M.P. Gaigeot.
  • M. Martinez, PhD Thesis entitled ’Simulation ab initio de molécules d’intérêt biologique, Modes de Vibration pour la spectroscopie infrarouge’, Thesis defended on November 27th 2006, in front of the jury : X. Assfeld (referee), F. Calvo (referee), A. Fuchs (President of the jury), Ph. Maître, Y.H. Sanejouand, D.Borgis, M.P. Gaigeot and R. Vuilleumier. Thesis co-directed by D.Borgis, M.P. Gaigeot and R. Vuilleumier.
    Load M. Martinez PhD Thesis pdf

- HPC - visitors :

  • Sergio Diaz-Tendero, oct-dec 2005, in collaboration with M.F. Politis (IMPMC Paris 6).
  • Pablo Lopez-Tarifa, feb-april 2006, in collaboration with M.F. Politis (IMPMC Paris 6).

Documents

- - Download my HDR Habilitation à Diriger des Recherches (November 9th 2006 in front of the Jury composed of Philippe Dugourd, Gilles Ohanessian, Fernand Spiegelman, Alain Fuchs, Bertrand Guillot, Jean-Pierre Schermann, Daniel Borgis) (in french) PDF