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chipotlab.bsky.social

@chipotlab.bsky.social
72 followers 64 following 8 posts

Official Bluesky account of the Chris Chipot workgroup at Université de Lorraine (lia-uiuc.cnrs.fr)

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chipotlab.bsky.social @chipotlab.bsky.social · 10/09/2026
No predefined reaction coordinate. No mechanistic guesswork. No massive sampling campaign. Gen-COMPAS reconstructs biomolecular transition pathways from endpoint structures alone. Protein folding, allostery, membrane transport. Now in Nature. @nature.com @springernature.com
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chipotlab.bsky.social @chipotlab.bsky.social · 07/07/2026
Protein crystals are not passive observers. Using quantitative NMR and enhanced-sampling molecular dynamics we show that crystal packing profoundly reshapes protein conformational energy landscapes, slowing aromatic ring flips by nearly three orders of magnitude. @natchem.nature.com
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chipotlab.bsky.social @chipotlab.bsky.social · 07/07/2026
Enhanced-sampling methods in molecular dynamics can mislead in real biological contexts—cross-validation is essential, as standard convergence checks often miss errors. Our recent study shows that method performance is not universal, so context matters more than ever. @natcomms.nature.com
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