Jana Selent (IMIM) — AlphaGPCR - Large-scale simulation and analysis of AI-derived GPCR structures
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Check this Success Story at our LinkedIn: AlphaGPCR - Large-scale simulation and analysis of AI-derived GPCR structures
📋 "AlphaGPCR - Large-scale simulation and analysis of AI-derived GPCR structures" led by Jana Selent from Instituto Hospital del Mar de Investigaciones Médicas (IMIM)
G-protein-coupled receptors (GPCRs) are key for many processes such as vision, taste or hormone signaling. They're also a major target for drug discovery, as many drugs act on them, but many GPCR structures and how they function are still unknown.
The AlphaGPCR project combines hashtag#AI and Molecular Dynamics simulations to study GPCRs at an unprecedented scale. By using AI models, they could include flexible loops, regions often unresolved that play a critical role in receptor function, to obtain a more complete picture of GPCR dynamics.
🖥️ Thanks to RES supercomputer hashtag#MareNostrum5Acc from Barcelona Supercomputing Center they were able to simulate 402 different GPCRs, capturing both their active and inactive states.
The results revealed how flexible loops influence ligand-binding sites and contribute to receptor activation and deactivation mechanisms. Additionally, they identified novel structural states that could improve drug design and even predict the function of the still unknown orphan GPCRs. All the resulting data will be shared via GPCRmd.
📸 The image shows a comparative representation of GPCR structures across different classes (Class A, B1, B2, C, and F), highlighting the diversity in extracellular loops (ECL regions), intramembrane regions, and intracellular loops (ICL regions).