Successful PhD Defense – Computational close-up on the interactions between phospholipases and choline-containing lipids
On September 16th Emmanuel Edouard Moutoussamy successfully defended his PhD thesis with the title: Computational close-up on the interactions between phospholipases and choline-containing lipids
Phospholipases are enzymes able to cleave certain lipids in the cell membrane. They are involved in various processes such as venom toxicity or lipid digestion. Among the lipids constituting our cell membranes, the choline-containing lipids are the most abundant. Therefore, the understanding of the phospholipase-membrane interactions is essential. In this aim, we elaborate a strategy to calculate the membrane binding free energy of a bacterial phospholipase (BtPI-PLC). In addition, we mapped the interactions between two phospholipases (BtPI-PLC and a PLD from recluse spider venom) with a choline containing membrane.
The calculation of the membrane binding free energy is challenging due to different factors (e.g., large system size or slow lateral lipid diffusion). The membrane binding free energy constitutes a powerful tool to understand the phospholipase-membrane binding mechanism or protein-membrane binding mechanism in general. We applied a computational framework initially designed for protein-small molecules. We also tracked the evolution of the interactions between BtPI-PLC and a choline containing membrane along the desorption.
Finally, we investigated the role of an aromatic cage located on some PLDs in choline-containing bilayer recognition.
Moqadam, M., T. Tubiana, E.E. Moutoussamy, and N. Reuter. 2021. Membrane models for molecular simulations of peripheral membrane proteins. Adv. Phys. X. 6: 1932589.