Membrane-Protein Modeling

Research in the Delemotte Lab focuses on understanding the molecular basis for the function and modulation of membrane proteins, the molecular machines in the cell membranes that enable cellular communication. To do so, we resort mainly to molecular dynamics simulations and enhanced sampling techniques but also to molecular modeling and bioinformatics. We also develop simulation and analysis protocols when needed.

Principal Investigator: Lucie Delemotte


PhD Students:

Ion Channel Gating

How does membrane potential activate pacemaker channels of the heart? What is the molecular basis of sodium channels inactivation, the process, which prevents prolonged depolarization of membranes?

MD Simulations Analysis

How can one use various methods of data analysis to extract physiologically relevant information from a large ensemble of protein conformations observed in simulations?

Enhanced Sampling

How can one use enhanced sampling techniques to understand biological phenomena, characterize the free energy and the kinetics of biomolecular processes?


How do GPCRs activate? How is the ligand binding site coupled to the intracellular domain?

Transporter Dynamics

The lipid bilayer is not merely a vesicle for membrane proteins. How does the bilayer environment change the energetic landscape of sugar transporters?


How do anti-epileptic, anti-arrhythmic or insecticide drugs work?