We are the biomolecular and pharmaceutical modelling laboratory directed by Prof. Gervasio at Uni Geneva and UCL London. We develop enhanced sampling algorithms and perform simulations on systems bio-pharmaceutical interest (GPCRs, kinases, ...)https://bsky.app/profile/gervasiolab.bsky.socialhttps://bsky.app/profile/gervasiolab.bsky.social/post/3mk5nfpxpms2vHow can we identify cryptic binding sites that are not visible in the structure of a protein in its ground state? 🧐 In our new Sci Adv paper, we used ML and fine-tuned a Protein language model to identify and predict these cryptic sites directly from sequences. https://www.science.org/doi/10.1126/sciadv.ady636423 Apr 2026 08:57 +0000at://did:plc:ebkutvtn2u2e7mrac2pm5s7x/app.bsky.feed.post/3mk5nfpxpms2vhttps://bsky.app/profile/gervasiolab.bsky.social/post/3lydbuqo5ks2mHow do proteins really fold? Our latest @pubs.acs.org JPCL paper with @saureli.bsky.social @valeriorizzi.bsky.social @mheritier.bsky.social unveils a new MD strategy to investigate it in atomistic resolution by focusing on water and side-chain interactions. check it out https://pubs.acs.org/doi/10.1021/acs.jpclett.5c0207908 Sep 2025 13:13 +0000at://did:plc:ebkutvtn2u2e7mrac2pm5s7x/app.bsky.feed.post/3lydbuqo5ks2mhttps://bsky.app/profile/gervasiolab.bsky.social/post/3lvdlymjygc2zNew in @pubs.acs.org JCTC: We've mapped the complete activation pathway of the β1-adrenergic receptor using our OneOPES enhanced sampling method and tailored CVs. Our approach reveals how sodium ions, water networks & protein microswitches work together. https://pubs.acs.org/doi/full/10.1021/acs.jctc.5c00600 #GPCR01 Aug 2025 11:59 +0000at://did:plc:ebkutvtn2u2e7mrac2pm5s7x/app.bsky.feed.post/3lvdlymjygc2zhttps://bsky.app/profile/gervasiolab.bsky.social/post/3lk6ooty6pk26Very proud of our new review article on the Beta 1-Adrenergic GPCR now available on bioRxiv: https://www.biorxiv.org/content/10.1101/2025.03.03.641221v1. With @saureli.bsky.social @valeriorizzi.bsky.social and Nicola we used OneOPES to fully converge the free energy landscapes associated with B1AR apo/holo activation.12 Mar 2025 13:27 +0000at://did:plc:ebkutvtn2u2e7mrac2pm5s7x/app.bsky.feed.post/3lk6ooty6pk26https://bsky.app/profile/gervasiolab.bsky.social/post/3lfcsxetwtk2dOur new review article on "Computational advances in discovering cryptic pockets for drug discovery" is now available on COSB https://doi.org/10.1016/j.sbi.2024.102975 In collaboration with Pande's lab at JnJ and Cournia's lab at BRFAA we reviewed the state of the art in silico tools for studying cryptic pockets.09 Jan 2025 13:48 +0000at://did:plc:ebkutvtn2u2e7mrac2pm5s7x/app.bsky.feed.post/3lfcsxetwtk2d