Postdoctoral position proposal as part of the ANR project – ARCHIPEP
Molecular Modelling of the Structure and Spectroscopic properties of peptoïds based object
Location: "Physics and chemistry modelling" team, Laboratory of Physics and Chemistry of NanoObjects (LPCNO-Toulouse). The work will be partly held in the "Molecular and Supramolecular
Chemistry and Biochemistry Institute" (ICBMS-LYON).
Keywords : Peptoïds, Classical Molecular Dynamics, Quantum Chemistry, Structures and
Spectroscopy.
Contact: Franck Jolibois, Toulouse, (franck.jolibois@univ-tlse3.fr) and Lionel Perrin, Lyon,
(lionel.perrin@univ-lyon1.fr)
As part of an ANR project entitled: "Novel peptoid architectures: from structure to biological function
- ARCHIPEP", the LPCNO and the ICBMS offer a post-doctoral fellowship funding for a period of
approximately 15 months. The research theme developed in this action concerns the study of
structural and spectroscopic properties of peptoids type bio-inspired systems. This topic will be
conducted in collaboration with the team of Professor Claude TAILLEFUMIER at the University of
Clermont-Ferrand, partner in charge of the experimental part of the project (custom synthesis and
characterization of peptoids).
Due to the specificity of peptoids (side chains on the nitrogen and not on the alpha carbon as in the
case of peptides), determination of 3D structures remains a difficult task from an experimental point
of view. To date, few 3D structures were solved either by spectroscopy or X-ray diffraction. In this
context the contribution of theoretical chemistry methods is essential.
The subject is oriented towards the structural study of oligopeptoïdes in different environments
(solvents, lipid membranes models, ...) using theoretical chemistry methods. Due to the complexity
of the systems, a force field type approach coupled with molecular dynamics techniques will be used
in order to explore configuration space. This upstream approach will then define a set of structures
that will be employed in order to calculate spectroscopic data via quantum chemical approaches
(mainly DFT). These theoretical data will be confronted to the experimental ones obtained by the
team in Clermont-Ferrand.
The candidate for this position should have a good knowledge of standard molecular mechanics
codes (CHARMM, AMBER, GROMOS ...) and be able to define new set of parameters. In addition,
programming skills will be an advantage in order to be able to modify or implement new
computational routines. Skills in coarse grained simulations will be also a plus. The candidate will
derive benefit from the expertise of the host teams for all aspects related to quantum chemistry
(especially for the spectroscopic part) but knowledge in this area will be a huge bonus.
More information
The Laboratory of Physics and Chemistry of Nano-Objects is a member of the NEXT consortium of
labs (http://www.next-toulouse.fr/).
Duration: 15 months. Ideally the candidate should start in March-April 2015
The starting net salary will be around 1800 €, possibly higher depending on working experience