PhD in Computational Toxicology and Molecular Modelling of PFAS Toxicokinetics at Renal and Placental Barriers Université de Limoges in France

PhD position available in Computational Toxicology and Molecular Modelling at Inserm U1248, Université de Limoges, France.

The project, titled In Silico Biophysical Characterization of PFAS Toxicokinetics: From Passive Membrane Permeation to Active Transport Modulation at Renal and Placental Barriers, focuses on understanding how PFAS (per- and polyfluoroalkyl substances) cross biological barriers at the atomic scale. The research combines molecular dynamics, docking, free energy/PMF calculations, transporter modelling, and analysis of membrane permeation and active transport.

Research themes include: passive permeation modelling using the Memcross protocol and AWH algorithm; structural reconstruction of transporters such as OATs, OATPs, and P-gp using Cryo-EM, AlphaFold, and equilibrium MD; and transport mechanism analysis to determine whether PFAS act as substrates or inhibitors.

Eligible applicants should hold a Master’s degree in Chemistry, Biochemistry, Biophysics, or a related field. A strong background in computational chemistry or physical chemistry is expected. Experience with molecular dynamics is a strong advantage, and basic Python scripting is required. Knowledge of machine learning or biological processes is considered an asset. Good English communication skills are recommended.

Supervision is by Dr. Florent Di Meo (Inserm) and Gabin Fabre (Université de Limoges). The application deadline is 30 June 2026. Applicants should email a CV, cover letter, and preferably one recommendation letter to the supervisors, and the candidate will be selected through the University of Limoges PhD School process.

This is a strong fit for students interested in computational chemistry, molecular modelling, biophysics, toxicology, membrane transporters, and environmental health.