Modelling and molecular dynamics simulations of insect odorant receptor complexes

SNIC 2022/5-466


SNIC Medium Compute

Principal Investigator:

Christer Löfstedt


Lunds universitet

Start Date:


End Date:


Primary Classification:

10602: Biochemistry and Molecular Biology



Insects use olfaction as a primary source of communication, from mosquitos to moths. This involves a complex olfactory system, in which odorant-receptor proteins (ORs) are activated by olfactory ligands (or chemical cues). ORs play a critical role in signal transduction and olfactory recognition and understanding their structure and function is critical in expanding our understanding of insect olfaction, a system which can be utilised to monitor and control key insect species. Unfortunately, insect ORs are difficult to express and purify, and limited structural data are available. Computational methods can be used to predict and analyse both models and binding interactions of insect ORs. Insect ORs form heteromeric complexes with a co-receptor, however the stoichiometry of this complex is unknown. This SNIC compute project would aim to explore the stability of different stoichiometric complexes with molecular dynamics, while providing simulation data for previously explored and functionally characterised binding interactions for ongoing projects. Receptor complexes will be modelled from both structural data and prediction software such as AlphaFold. In addition to stoichiometric simulations, further exploration of complex stability in different lipid bilayers may be preliminarily explored for potential application in biosensor development. The biosensor work is in collaboration with researchers at Plant & Food Research, New Zealand. Preliminary results and optimised runs have been established using a SNIC Small Compute project already.