Post-doctoral researcher (M/F) in computational photochemistry applied to pharmacology

Job Description

Missions

The HELIOPHORE project, funded by the PEPR LUMA, aims to leverage hemiindigoid-type compounds for photopharmacology by investigating the photoswitching properties of these molecular switches in water and physiological media, using systematic series of molecules studied from both experimental and theoretical perspectives. This job offer concerns the theoretical part of the project, carried out in close collaboration with the experimental groups performing the synthesis and characterization of these systems. The primary mission of this position will therefore be to provide theoretical support to understand and rationalize the behavior of these compounds, in order to potentially assist in the design of new, more efficient derivatives.

Activity

• Study of the Z/E photoisomerization mechanism of hemiindigoids:
- Static study through exploration of potential energy surfaces using multiconfigurational electronic structure approaches (e.g., CASSCF, CASPT2, MRSF-TDDFT).
- Non-adiabatic dynamics study (e.g., TSH).
- Study of environmental effects with explicit solvent (micro-solvation, QM/MM approach) and/or implicit solvent (PCM).

• Rational search for more efficient compounds for photoisomerization in water and under visible light irradiation:
- Identification of the most relevant substitution sites.
- Study of the most promising new compounds.

Your Profil

Skills

• Strong knowledge of theoretical chemistry methods, particularly in electronic structure calculations. Knowledge of nonadiabatic molecular dynamics and excited electronic state calculations will be highly appreciated.
• Experience with electronic structure codes (e.g., GAUSSIAN, MOLPRO, GAMESS).
• Interest in interdisciplinary research (chemistry/pharmacology interface) and teamwork (theory/experiment collaboration).
• Proficiency in English is essential (scientific communication).

Your Work Environment

The postdoctoral researcher will work at the Laboratory of Quantum Chemistry and Physics of the EPE University of Toulouse and CNRS, within the Theoretical and Computational Photochemistry team under the supervision of Martial Boggio-Pasqua. He or she will have a personal office and workstation with access to the laboratory's computing resources and the regional HPC CALMIP. Participation in group meetings and conferences is expected throughout the 18-month project duration.

Constraints and risks

–

Compensation and benefits

Compensation

between 3041€ and 4216€ monthly gross salary depending on experience

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

The research professions