Beyond DNA or protein sequences, non-covalent interactions drive the specificity and the diversity of macromolecules in all organisms. They are involved in the 3-dimensional structure and the dynamics of biomolecules, in the interactions between them etc. and tune their chemical properties. For few decades, simulations at molecular level have become a crucial tool to decipher the role of non-covalent interactions in the structural and chemical properties of biomolecules. They have many applications in the understanding of biological processes and the design of new compounds able to trigger biomolecules behaviour, chemistry and functions.
My research at the Laboratoire de Chimie de l'ENS de Lyon consists in the study of different biomolecular systems by means of molecular dynamics simulations at classical and quantum/classical level. On one hand, such approaches allow to draw a panorama of the non-covalent interactions between different partners at a molecular level. On the other hand, we are then able to quantify how these interactions and their dynamics impact the chemical properties of biomolecules. I detail three main topics: i) the structural and dynamical behaviour of DNA-damages, especially those embedded in a nucleosomal structure, which consists in a DNA fragment wrapped around a protein core; ii) the charge transfer properties of the nucleosomal DNA; iii) the interaction landscapes of a lanthanide complex and proteins in the context of the control of protein crystallization.
Devant un jury composé de :
- Madame Adèle LAURENT
- Madame Anne MILET
- Monsieur François DEHEZ
- Monsieur Marcus ELSTNER
- Monsieur Olivier MAURY
- Madame Elise DUMONT
Gratuit
Disciplines