title: Discrimination between olfactory receptor agonists and non-agonists.
abstract: A joint approach combining free-energy calculations and calcium-imaging assays on the broadly tuned human 1G1 olfactory receptor is reported. The free energy of binding of ten odorants was computed by means of molecular-dynamics simulations. This state function allows separating the experimentally determined eight agonists from the two non-agonists. This study constitutes a proof-of-principle for the computational deorphanization of olfactory receptors.
authors.affiliation: Université de Nice - Sophia Antipolis, Institut de Chimie de Nice UMR 7272, Parc Valrose 28, Avenue Valrose 06108, Nice, Cedex 2 (France).
authors.forename: Jérémie
authors.initials: J
authors.lastname: Topin
authors.forename: Claire A
authors.initials: CA
authors.lastname: de March
authors.forename: Landry
authors.initials: L
authors.lastname: Charlier
authors.forename: Catherine
authors.initials: C
authors.lastname: Ronin
authors.forename: Serge
authors.initials: S
authors.lastname: Antonczak
authors.forename: Jérôme
authors.initials: J
authors.lastname: Golebiowski
mesh_terms: D000818:Animals; D002118:Calcium / Q000032:analysis* / Q000378:metabolism; D002460:Cell Line; D006801:Humans; D056004:Molecular Dynamics Simulation; D009812:Odorants / Q000032:analysis; D018035:Receptors, Odorant / Q000819:agonists* / Q000378:metabolism; D013816:Thermodynamics
chemical_list: C533784:OR1G1 protein, human; D018035:Receptors, Odorant; D002118:Calcium
keywords: calcium imaging; free energy; molecular modeling; odorants; receptors