Simulations of biomolecular complexes involved in chemical senses (olfaction and taste)

Our brain perceives our molecular environment through two chemical senses, i.e. olfaction and taste, by triggering the activation of chemical sensors named olfactory and gustatory receptors. These receptors are differentially activated by a virtually infinite number of molecules suggesting a highly complex combinatorial code. The research hypothesis is that numerical models can crack the code of chemosensory sensations. To achieve this aim, we propose to use ligand-based and receptor-based numerical models to decode i/ how our brain uses receptors to perceive its chemical environment, and ii/ how perceptions are encoded within odorants and tastants chemical properties. Here, in silico models (machine learning and molecular modeling) will process data coming from different readouts, ranging from molecular to sensory levels. Based on modern computational methods, we will seek to improve experimental efficiency, better understand how our brain processes its chemical environment, and enhance innovation in flavor and fragrance research.

Molecular dynamics simulations require a large amount of CPU and GPU resources. The Azzurra HPC center provides us with the necessary computing resources. We benefit from both high-performance hardware and efficient technical support, enabling us to make rapid progress. Therefore, Azzurra is an essential resource for our project.

Simulations of biomolecular complexes involved in chemical senses (olfaction and taste) is a project carried out within the Institut de Chimie de Nice, UMR 7272 CNRS, Université Côte d'Azur by Sébastien Fiorucci (Associate Professor), Jérémie Topin (Associate Professor) and Jérôme Golebiowski (Professor).

This project is supported by the ANR (ChEmoSim project).

Figure: Molecular model of chemosensory receptor (green) and cellular membrane (purple) used in numerical and molecular simulations. Copyright Cédric Bouysset, CC BY-NC-ND 4.0.