New paper out in JCIM: "Evaluation of Physics-Based Pose Prediction and the Role of Receptor Flexibility in a Community Antiviral Blind Challenge" by @asmaferiel.bsky.social , @finlayclark.bsky.social & @jthorton22.bsky.social! doi.org/10.1021/acs....

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Excited to share our new preprint! 📜 Here, we used CALVADOS and ultra-CG models to show how the kinetochore establishes a robust attachment to the dynamic microtubule end. Spoiler: IDRs 🧵 1/n www.biorxiv.org/content/10.6...

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Congratulations to Nithisher Mouroug Anand and @oxfordbiochemistry.bsky.social Part II Antonia Panescu and their work reporting on problems associated with ABFE calculations of membrane proteins (GPCRs). Take home message is that great care is still needed for ABFEs pubs.acs.org/jctcce/artic...

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Ever since my PhD, I was dreaming of creating 𝗮 𝘀𝗺𝗮𝗹𝗹 𝗺𝗼𝗹𝗲𝗰𝘂𝗹𝗲 𝘁𝗵𝗮𝘁 𝘄𝗮𝗹𝗸𝘀🚶 in the same way as Nature's motor proteins. In @natchem.nature.com, we report an autonomous molecular walker that works in this way. Fuel in, two-legged non-equilibrium motion out. www.nature.com/articles/s41... #Chemsky

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📣 New preprint 🧪 Physical priors improve performance of structure-based binding affinity models Mtenn decomposes binding affinity prediction into Representation, Strategy, and Readout. E(3)-invariance & splitting components into separate embeddings improves performance! doi.org/10.64898/202...

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