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Discrimination between Olfactory Receptor Agonists and Non‐agonists
Author(s) -
Topin Jérémie,
de March Claire A.,
Charlier Landry,
Ronin Catherine,
Antonczak Serge,
Golebiowski Jérôme
Publication year - 2014
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201402486
Subject(s) - receptor , olfactory system , olfactory receptor , calcium imaging , neuroscience , olfaction , chemistry , biophysics , biology , calcium , biochemistry , organic chemistry
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.