Post-Doctoral position in Theoretical Physical Chemistry
Development of a Valence Bond force field for molecular dynamics
investigations of environmental effects on the peptide bond
One-year Post-Doctoral position funded by PRES-UniverSud-France : joint
project between LCP-Laboratoire de Chimie Physique (Orsay) and
LAMBE-Laboratoire Analyse et Modélisation pour la Biologie et
l'Environnement (Evry). Both labs are located south of Paris, 40 minutes
train from Paris downtown. The candidate will work in both labs. Salary will
be around 2000 Euros/month.
The candidate should have a PhD in Chemistry or Physics, with experience in
Quantum Chemistry and/or Molecular Dynamics. Experience in scientific
programming is also required.
Position opened, to be fullfilled ASAP & preferentially no later than
october 2008.
We are looking for a Post-Docotoral candidate who will be in charge of the
development of a Valence Bond-type (VB) or 'matrix' force field in order to
characterise solvent induced vibrational effects in the O=C-N-H peptide bond.
In such a force field, the elements of the matrix representation of the
system Hamiltonian are approximated by simple analytical expressions
similar to the one used in usual or 'scalar' force fields. A simple
analytical form is needed in order to investigate peptides of increasing
size and complexity (up to proteins) in solution. In addition, a matrix form
with coupling between states of different charge distributions is needed
particularly to study environmental effects on hydrogen bonded systems,
proton transfers, chemical reactions, chromophore/solvent dynamics and
vibrational dynamics in relation with IR/Raman spectroscopy. These
applications are generally beyond capabilities of typical classical force
fields.
The developped VB force field will be implemented in a molecular dynamics
(MD) code developped at the University of Evry (MDVRY). This code is
particularly well suited for classical MD of biomolecules.
Contacts :
Pr. Isabelle Demachy, LCP, [log in to unmask], Tel : +33 (0)1 69
15 44 45
Pr. Marie-Pierre Gaigeot, LAMBE, [log in to unmask], Tel : +33 (0)1 69 47
01 41
See also our websites :
http://pagesperso.lcp.u-psud.fr/demachy/
http://www.lambe.univ-evry.fr/mpgaigeot/
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