The Transmembrane domains of membrane proteins possess a rich interactome capable of altering both the conformational states and kinetics. Currently, we study this modulation in the context of (i) the specific roles played by lipid molecules in-vivo and (ii) the development of small-molecule drug candidates.

Towards this, we employ a range of molecular dynamics simulations, docking, free-energy calculations and machine-learning approaches. The protein targets include Voltage-Gated Sodium and Potassium Channels and G-Protein Coupled Receptors. Experimental studies such as mutagenesis and electrophysiology are useful to combine with these computational studies. Collaborators on this topic include Fredrik Elinder, from Linköping University, Mohamed-Yassine Amarouche from University Sidi Mohamed Ben Abdellah of Fez and Peter Ruben from Simon Fraser University, Canada.



Cannabidiol inhibits the skeletal muscle Nav1. 4 by blocking its pore and by altering membrane elasticity Mohammad-Reza Govanloo, Koushik Choudhury, … , Olaf S. Andersen, Lucie Delemotte, Samuel J. Goodchild, Peter C. Ruben, Journal of General Physiology, 153 (5), 2021

Resin-acid derivatives bind to multiple sites on the voltage-sensor domain of the Shaker potassium channel Malin Silverå Ejneby, Arina Gromova, Nina E Ottosson, … , Fredrik Elinder, Lucie Delemott, Journal of General Physiology, 153 (4), 2021

Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling Oliver Fleetwood, Jens Carlsson, Lucie Delemotte, ELife, 10, 2021

Biophysical Characterization of Epigallocatechin-3-Gallate Effect on the Cardiac Sodium Channel Nav1.5 M-Y Amarouch, H Kurt, L Delemotte and H Abriel, Molecules, 25 (4), 2020

Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin K Elokely, P Velisetty, L Delemotte, E Palovcak, ML Klein, T Rohacs, … Proceedings of the National Academy of Sciences, 113 (2), 2016

Characterization of the honeybee AmNav1 channel and tools to assess the toxicity of insecticides P Gosselin-Badaroudine, A Moreau, L Delemotte, T Cens, C Collet, … Scientific reports, 5 (1), 2015

Back to Membrane-Protein Modeling