Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2014 Aug 11;20(33):10227-30.
doi: 10.1002/chem.201402486. Epub 2014 Jul 14.

Discrimination between olfactory receptor agonists and non-agonists

Jérémie Topin  1 , Claire A de March, Landry Charlier, Catherine Ronin, Serge Antonczak, Jérôme Golebiowski
Affiliations

Discrimination between olfactory receptor agonists and non-agonists

Jérémie Topin et al. 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.

Keywords: calcium imaging; free energy; molecular modeling; odorants; receptors.

PubMed Disclaimer

Publication types

LinkOut - more resources