| Literature DB >> 25043138 |
Jérémie Topin1, Claire A de March, Landry Charlier, Catherine Ronin, Serge Antonczak, Jérôme Golebiowski.
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.Entities:
Keywords: calcium imaging; free energy; molecular modeling; odorants; receptors
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Year: 2014 PMID: 25043138 DOI: 10.1002/chem.201402486
Source DB: PubMed Journal: Chemistry ISSN: 0947-6539 Impact factor: 5.236