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.
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 (