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@martinvoegele.bsky.socialSep 25, 2026, 1:55 AM

New preprint: We demonstrate how to apply FEP-based ligand efficacy modeling to ion channels.

#CompChem 💻:⚗️ #Science 🧪 #DrugDiscovery #IonChannel #FEP

doi.org/10.64898/202...

Graphical abstract: a ligand (green) binding to an ion channel resolved in antagonist- (blue) and agonist-preferred (orange) states, with state-specific binding free energies ΔG_I and ΔG_A. The right panel shows that the free-energy difference ΔG_A − ΔG_I predicts maximal ligand response, separating agonists (orange dots) from antagonists (blue squares) via a sigmoidal fit.
@bcmfromthelabs.bsky.socialSep 22, 2026, 4:22 PM

How do alterations to an #ionChannel that governs neuronal excitability may result in pervasive alterations in spontaneous #behavior? Check the new paper by V. Krishnan, AD Mazumder, J Noebels et al in #Brain @oupacademic.bsky.social @bcmhouston.bsky.social academic.oup.com/brain/advanc...

@mirams.bsky.socialSep 8, 2026, 9:45 PM

Prepping my talk for #COMBINE2026 I revisited my "Vision of the Future" from 2014: mirams.wordpress.com/2014/04/02/a... it's still my target for what #IonChannel model development should look like.

We've passed the 2025 setting of the story - maybe I'll add another decade ... or two! 🫣😅

@jgp.orgSep 3, 2026, 2:03 PM

Characterization of an open-channel structure and lateral conduction pathway in the cation-selective pentameric ligand-gated #ionchannel, ELIC. New study from Mark J. Arcario, Wayland W. L. Cheng and colleagues @washumedicine.bsky.social:
rupress.org/jgp/article/...

#Biophysics #MembraneTransport