Understanding the biodegradation mechanism of enzymes from the Latex Cleaning Protein (LCP ) family on various polymers used in tire

Michelin is committed to the design, manufacturing, and marketing of tires, high-tech materials, and mobility solutions and services. Michelin conducts research and development to offer solutions through its products and services to promote sustainable mobility. In this context, Michelin and the Clermont-Ferrand Institute of Chemistry (ICCF), with its broad range of activities (Chemistry and the Environment, Chemistry and Materials, and Chemistry for the Living), have partnered to create a joint laboratory, "BioDLab," with the aim of developing methods for assessing the abiotic and biotic degradation of diene elastomers and understanding the associated mechanisms. The postdoctoral fellowship will take place within the BioMeta team and the ICCF's Molecular Modeling Department, which conducts experimental and computational work on the biodegradation of molecules and macromolecules.

The candidate will work in a Linux environment. All computing resources are based at the Mesocenter of the University of Clermont Auvergne. They must be proficient in the software available in the laboratory and at the Mesocenter: Gaussian16, GausView6, NAMD, VMD, Chimera, and Autodock. They will be able to define the most realistic LCP/substrate (polyisoprene, polystyrene-butadiene) interaction model possible using existing PDB structures or structures reconstructed by homology (Modeller, Alphafold 2.0). This requires expertise in solvation, thermodynamic equilibration, molecular dynamics, and its various strategies (SMD, IMD, QwickMD). The interaction models will then be validated by studying the reaction pathway using the QM/MM ONIOM method.

The candidate must hold a PhD in computational chemistry (MD, QM/MM, etc.). Several skills are desirable to successfully complete this project: - Knowledge of various all-atom force fields for simulation - Knowledge of organic chemistry, particularly in the field of polymers - Knowledge of structural biology would be appreciated We are seeking a hardworking, enthusiastic, and autonomous candidate. Rigorous and methodical, with excellent interpersonal skills to work with diverse teams. The candidate will have a strong affinity for the industrial world. A very good level of English (written and oral) is required. The postdoctoral fellow will be expected to publish their research in leading journals and present their results at international conferences.

Desired start date: September-October 2025

The project focuses on new areas of application, with research conducted in the laboratory focusing both on knowledge acquisition and the development of new techniques. The work conducted as part of the postdoctoral fellowship will focus on understanding the interactions between identified enzymes and polymer substrates at the molecular and quantum scales. The enzymes studied will be those of the LCP (Latex Clearing Protein) family, as identified in the current literature and as part of another work package within the BioDLab. Regarding the substrates, the polymers studied will be from the diene elastomer family. The approach used will first be to identify the preferential conformations between the substrate and the enzyme using molecular dynamics. Second, the reaction pathways in the enzyme's active site will be studied using quantum computations to understand the origin of the selectivity of reactants and degradation products as observed experimentally.