Title: Nuclear Magnetic Resonance and Computational Chemistry for the Design of Innovative Xenon Biosensors

A postdoctoral position in theoretical chemistry is available in the Laboratory of Structure and Dynamics by Magnetic Resonance at the CEA Paris-Saclay research center which is part of the University of Paris-Saclay.

The objective of the theory/experiments project is to establish a new analytical tool to rapidly and non-invasively measure and map extracellular pH in living organisms via ¹²⁹Xe magnetic resonance imaging (MRI). To reach this objective, we use an approach that is based on the use of organic cage-molecules that reversibly encapsulate xenon and give it a specific, pH-dependent, MRI signature. A rational design of these molecules demands a deeper understanding of the xenon-cage interactions (efficient calculation of xenon chemical shift, estimation of the xenon in-out exchange rate, etc.) which can be achieved by the use of quantum chemistry and molecular dynamics-based computational approaches. However, the theoretical modelling of these biosensors still remains a challenge owing to the weak interaction between xenon and the cage, the role of the relativistic effects in the xenon properties, and the size of the systems involved.

Candidates: applicants should have a PhD in theoretical chemistry. Experience in classical molecular dynamics will be appreciated.

Position details: the position is funded by the French ANR (Agence Nationale pour la Recherche). The post-doctoral researcher will work at CEA Paris-Saclay, in the Laboratory of Structure and Dynamics by Magnetic Resonance for 12 months starting starting in the autumn 2022.

Contact:

Jean-Pierre Dognon, [email protected]

Please provide a CV detailing your training, as well as previous research experience.