and for refining AF2 models for small molecules virtual screenings www.biorxiv.org/content/10.1...
03.02.2026 07:28 β
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This work follows our previous exploration of AF2 distograms for generating accurate, atomistic ensembles of Intrinsically Disordered Proteins www.biorxiv.org/content/10.1...
03.02.2026 07:28 β
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β¨ New preprint by Nicolas Portal in collaboration with @vincentmallet.bsky.social π We incorporate AF2 distograms in #ML protein representations for prediction of ligand binding sites & affinity + protein stability + various RNA properties @pasteur.fr @erc.europa.eu www.biorxiv.org/content/10.6...
03.02.2026 07:28 β
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Amazing opportunity!
28.11.2025 13:39 β
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Donβt miss this opportunity to work with a fantastic mentor, a great team, in a beautiful city of France!
07.11.2025 12:47 β
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See you in Toulouse for this exciting @cecamevents.bsky.social workshop! #cryoEM #cryoET #AI #modeling
01.11.2025 14:40 β
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Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution
Nature Communications - This study demonstrates how to combine molecular dynamics computer simulations with experimental biophysical data to determine accurate atomic-resolution ensembles of...
Our work developing a maximum entropy reweighting method to refine all-atom ensembles of IDPs with extensive NMR and SAXS datasets is now out in @natcomms.nature.com:
rdcu.be/eKlK7
Led by @dartmouthchem.bsky.social graduate student Kaushilk Borthakur in collaboration with @bonomimax.bsky.social
10.10.2025 15:34 β
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Yep I think this also is feasible!
07.07.2025 16:15 β
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Ahah I thought you were commenting on the other bioRxiv. My fault. In any case, the answer is yes!
07.07.2025 16:11 β
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Yes, if some low res density is actually there. Same for semi-ordered waters, lipids or glycans π
07.07.2025 16:05 β
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Product-stabilized filamentation by human glutamine synthetase allosterically tunes metabolic activity
To maintain metabolic homeostasis, enzymes must adapt to fluctuating nutrient levels through mechanisms beyond gene expression. Here, we demonstrate that human glutamine synthetase (GS) can reversibly polymerize into filaments aided by a composite binding site formed at the filament interface by the product, glutamine. Time-resolved cryo-electron microscopy (cryo-EM) confirms that glutamine binding stabilizes these filaments, which in turn exhibit reduced catalytic specificity for ammonia at physiological concentrations. This inhibition appears induced by a conformational change that remodulates the active site loop ensemble gating substrate entry. Metadynamics ensemble refinement revealed >10 Γ
conformational range for the active site loop and that the loop is stabilized by transient contacts. This disorder is significant, as we show that the transient contacts which stabilize this loop in a closed conformation are essential for catalysis both in vitro and in cells. We propose that GS filament formation constitutes a negative-feedback mechanism, directly linking product concentration to the structural and functional remodeling of the enzyme. ### Competing Interest Statement HY is an employee of JSR. J.S.F. is a consultant to, a shareholder of, and receives sponsored research support from Relay Therapeutics. National Institutes of Health, https://ror.org/01cwqze88, F32GM144982, R35GM145238
βοΈ Even high-resolution #cryoEM maps can still hide a few secrets π Discover how we uncover them in this exciting collaboration with @egreene.bsky.social @fraserlab.com @pasteur.fr @cnrsbiologie.bsky.social
π Preprint: www.biorxiv.org/content/10.1...
07.07.2025 15:20 β
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Any sticker left for a colleague? π
23.06.2025 05:23 β
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π§ Try it now with the dev version of @plumed.org
π Reproducibility: www.plumed-nest.org/eggs/25/014
π Tutorial (coming soon): www.plumed-tutorials.org
21.06.2025 18:14 β
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π Super excited to share our new work, led by @vschnapka.bsky.social bAIes, a Bayesian framework for generating accurate atomic-resolution ensembles of IDPs using #AlphaFold info! Now on @biorxivpreprint.bsky.social β feedback welcome! @pasteur.fr @erc.europa.eu
www.biorxiv.org/content/10.1...
21.06.2025 18:14 β
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Exciting symposium coming soon in Grenoble!
27.05.2025 15:40 β
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Our integrative approach using #MD and #cryoEM data to construct structural ensembles of #RNA just published on @natcomms.bsky.social doi.org/10.1038/s414... Lead by Elisa Posani, with @magistratolab.bsky.social @bonomimax.bsky.social @pjanos.bsky.social @navtejtoor.bsky.social and Daniel Haack π
16.05.2025 09:16 β
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π§¬PSB Symposium on " #MachineLearning in Cellular #StructuralBiology ", EPN Campus Grenoble, France, 26-27 June 2025π§¬
π’Reminder - Call for abstracts (posters & short talks)
Submission & registration deadline 25 May: www.psb-grenoble.eu/psbsymposium...
@esrf.fr @embl.org @illneutrons.bsky.social
09.05.2025 10:37 β
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AlphaFoldβs success builds on decades of tech advances, massive efforts to collect, curate, and share structural data, and rigorous benchmarking. What will it take to see a similar leap in structural ensemble prediction? @stephanieaw.bsky.social and I share some thoughts here π Feedback is welcome!
07.05.2025 04:49 β
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Last session is about "Ethics and AI", with a fantastic lecture from Julie Allouche @pasteur.fr and Pierre Noro @pierrenoro.bsky.social @sciencespo.bsky.social
19.03.2025 10:07 β
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Next is technical challenges related to developing/using AI with Youssef Ghorbal and Thomas Menard
19.03.2025 09:21 β
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Last day of our "AI for Life Sciences" course @pasteuredu.bsky.social This morning we talk about Intellectual Property & AI with Nicolas Torno and Helene Chommy from DARRI @pasteur.fr
19.03.2025 08:31 β
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Final thematic session of our "AI for Life Sciences" is "AI in Neuroscience" with Jean-Baptiste Masson @pasteur.fr
@pasteuredu.bsky.social
18.03.2025 14:23 β
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It is now time for "AI in Structural Biology" with Guillaume Bouvier: AlphaFold and beyond! Short talks by @bardiauxb.bsky.social Ludovic Sauguet Vincent Schnapka and @duyvd.bsky.social @pasteur.fr @pasteuredu.bsky.social
18.03.2025 12:28 β
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AI for life sciences day 2 started!
@m-albert.bsky.social is now teaching AI for image analysis. Felipe Llinares from Bioptimus will then talk about LLMs, with short talks from @jkobject.com from my team and @emordret.bsky.social from @audeber.bsky.social team.
@pasteur.fr @pasteuredu.bsky.social
18.03.2025 08:50 β
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We are back with our "AI for life sciences" course @pasteur.fr @pasteuredu.bsky.social with a deep dive into Neural Networks with @vincentmallet.bsky.social
17.03.2025 12:36 β
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π’Here WE go!!! AI for life sciences course kicking off at @pasteur.fr with a lecture from @laineelodie.bsky.social.
Happy to see so many students on campus interested in AI!
@bonomimax.bsky.social @pasteuredu.bsky.social
17.03.2025 08:41 β
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If you are at @pasteur.fr today, come see @bussigio.bsky.social at 11AM in Salle Retrovirus. You wonβt regret it #rna #cryoEM #coolscience @ipdbsc.bsky.social
05.03.2025 07:46 β
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Looking forward!!!
05.03.2025 07:41 β
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