Description du sujet de thèse

The adsorption of biological macromolecules onto the surface of polymeric materials is an important process with various implications in biology, medicine, and engineering. Here are some of the main reasons why this process is important:
1. Biomaterials: Polymeric materials are widely used in the production of medical devices, implants, and other biomedical applications. The adsorption of biological macromolecules on these surfaces can influence the biocompatibility of the material and affect the behavior of cells and tissues that come into contact with the material.
2. Drug or gene delivery: Polymers are often used in drug/gene delivery systems because they can be designed to release molecules in a controlled manner. The adsorption of biological macromolecules on these surfaces can affect the rate and mechanism of molecule release, as well as the stability of the drug/gene and the carrier.
3. Separation techniques: Adsorption is an important mechanism in separation techniques such as chromatography and filtration. Biological macromolecules such as proteins can be selectively adsorbed onto the surface of polymeric materials, allowing them to be separated from other components in a mixture.
4. Biosensors: Biosensors are devices that use biological recognition elements such as antibodies or enzymes to detect and quantify specific molecules. The adsorption of these biomolecules onto the surface of a polymer can enhance the sensitivity and specificity of the biosensor.
Understanding this process can help in the development of new materials, devices, and technologies for biomedical and other applications.
Computational chemistry methods, especially MD simulation, are powerful tools that can complement experimental techniques to study the interactions between biological macromolecules and polymeric materials, providing insights into their molecular mechanisms and aiding in the design of new and improved materials and devices. Therefore, the vision of the project is to use advanced computational chemistry tools to predict the interaction of biomacromolecules with polymeric surfaces and determine the impact of the different properties of the surfaces (and environmental conditions) in their interactions. The computational chemistry techniques to be employed will be Quantum Mechanics (QM), Molecular Dynamics (MD) simulations combining Quantum Mechanics/Molecular Mechanics (QM/MM) descriptions.

Contexte de travail

The thesis will take place in the Thermodynamics and Molecular Interactions team and in the joint research laboratory SimatLab (UCA/CNRS/CHU/Michelin) of the Chemistry Institute of Clermont-Ferrand. SimatLab is composed of 5 permanent staff from UCA, 3 from CHU, 5 from Michelin and about 5 to 7 non-permanent staff (PhD students & post-docs).