About the Project
Introduction
Understanding how GPCRs couple to G proteins or β‑arrestins requires mapping their complete binding pathways. In this view, selectivity results from how quickly and effectively these early, transient complexes form. A similar approach can be used for GPCR–β‑arrestin interactions: by simulating their entire binding process under different conditions, it becomes possible to identify the dynamic factors that influence β‑arrestin recruitment.
Project details
Predictions from simulations will be validated experimentally through mutagenesis, functional assays, and BRET/FRET‑based techniques performed by established collaborators. This project is timely due to the availability of high‑resolution active and inactive GPCR, G‑protein, and β‑arrestin structures, improved GPU performance for molecular dynamics simulations, and powerful toolkits for studying signalling experimentally.