Modulation by Small Molecules

Membrane proteins are constantly interacting with their environment. Small molecules can interact with and affect these proteins in various ways, which can alter the conformational states or the kinetics of the protein. We characterize these interactions using tools such as molecular docking and molecular dynamics simulations of the protein and small molecule together. 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.

Contributors:

Publications:

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), E137-E145

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

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