[CPMD-list] Post-Doctoral Position

[Marie-Pierre GAIGEOT]

Please find attached a Post-Doctoral position announcement.
Thanks in advance to post it to the CPMD community.
Marie-Pierre Gaigeot

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A post-doctoral position is funded by the french National Agency for 
Research (ANR) for 12 months beginning at the end of 2006 or 
beginning of 2007. 
The project is entitled 'New vibrational probes of biological edifices' 
and involves Gilles Ohanessian (DCMR, Ecole Polytecnhique, Palaiseau), 
Philippe Maitre (LCP, Orsay) and Marie-Pierre Gaigeot (LAMBE, Evry). 

The purpose of our project is to develop a new tool yielding information 
on the dynamics of peptides and proteins in the gas phase at finite 
temperature, by combining state of the art tandem mass spectrometry (IR-MPD 
experiments) and ab initio molecular dynamics simulations. Its aim is to 
probe vibrational properties in a spectral region which remains largely 
unexplored for biological molecules, the far-infrared region extending 
between 100 and 1000 cm-1. Besides the probe of an unusual frequency range, 
the specificity and originality of the project is to bring together new 
experimental and theoretical approaches. 

The present post-doctoral position will be dedicated to the theoretical 
part of the project. We propose to carry out DFT-based Car-Parrinello 
molecular dynamics simulations on gas phase polypeptides. The aim of these 
simulations is to unravel the structural and dynamical properties, at the 
atomic level, contained in the experimental IR spectra. We will also apply 
the newly developed concept of metadynamics to the enhancement of free 
energy surface exploration. These calculations will be done in close 
collaboration with the ongoing experiments. 
Some of our recent Car-Parrinello calculations applied to infrared 
spectroscopy can be found at : J.Phys.Chem.A.,110,8802(2006), 
J.Chem.Theor.Comput.,1,772(2005), J.Phys.Chem.B.,107,10344(2003). 

Candidates should have a good experience in molecular simulations and/or 
computational chemistry. 
Past experience with molecular dynamics and quantum chemistry would be a plus. 
Applications should include curriculum vitae and two names (with full  
address and Email) of scientists who would be able to recommend the  
applicant.

Contact for further information, or to apply for this position :

Marie-Pierre Gaigeot
Laboratoire Analyse et Modelisation pour la Biologie et l'Environnement-UMR 8587
Universite d'Evry val d'Essonne
Batiment Maupertuis 
Rue Pere A. Jarland
91025 EVRY, France
Tel: 33 (0)1 69 47 01 41 
Email: gaigeot at ccr.jussieu.fr