A
PhD position (three years) is available starting September 2011 in the
Theoretical Chemistry and Biochemistry group at the University of
Nancy, France. The successful candidate will work on the development of
novel approaches in quantum chemistry and molecular dynamics to
describe the vibrational properties of biological systems in
interaction with the environment.
The position is funded by the French Ministry and it might include
teaching. The position provides access to the French Social Security
and Health System.
The successful candidate will have a Master
in Theoretical Chemistry or Physics, and a robust computational
background. Applicants must show ability to efficiently work in a team
and good communication skills.
Research Project
We are presently working on the development
of a molecular dynamics approach based on an electronic Hamiltonian at
the quantum semi-empirical level. This method can be coupled with
linear-scaling algorithms to improve the performance of the
calculation. Our approach has been successfully tested on simulations
of liquid water and on a model peptide in aqueous solution. Further
extensions of the method need to be designed and implemented in order
to treat the lateral chains of peptides, and to finally model larger
systems, such as proteins. Our goal is to apply this methodology to the
study of IR spectra and to vibrational energy relaxation for biological
systems. Charge (proton) transfer, as well as the mutual solute-solvent
polarization, have to be taken into account to correctly model these
phenomena. Different strategies (classical molecular dynamics,
Car-Parrinello, QM/MM)will be compared to our original method. Part of
the project will be carried out in collaboration with the Chemistry
Department at Murcia University (Spain) and with an experimental group
(LCPME, Nancy).
Living in Nancy
Nancy is a pleasant city in Lorraine,
central France, within a hour and a half by train from Paris,
Strasbourg, Germany and Luxembourg. The city center hosts a few
UNESCO's World Heritage sites, and it is world-wide known for buildings
and masterpieces in the Art Nouveau style. Easy access to hiking,
biking, skiing, climbing and other outdoor sports is a great advantage
of leaving in Nancy, a city surrounded by woods and by the countryside
and only 80 Km away from the Vosges mountains (http://www.tourism-lorraine.com).
Contacts
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Dr. Francesca Ingrosso
Equipe de Chimie et Biochimie Théoriques
UMR 7565 SRSMC - CNRS
Nancy Université
Boulevard des Aiguillettes BP 70239
54506 Vandoeuvre-lès-Nancy Cedex, France
Tél. +33 (0)3 83 68 43 73
Fax +33 (0)3 83 68 43 71
Email: [log in to unmask]
http://www.srsmc.uhp-nancy.fr/spip/spip.php?article274
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