Infrastructure for learning and representing protein motions from structural data
Learn more at https://diffuse.science
The DiffUSE Project
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This open platform was built to allow further development of additional methods: github.com/diff-use/sampleworks Initial findings demonstrated that different structural predictors recover alternative conformations unevenly across proteins, suggesting memorization over generalization.
We present sampleworks, an open, modular platform for generating and evaluating biomolecular conformational ensembles from structure predictors guided by experimental data doi.org/10.82153/jkx....
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Hosted in partnership with the DiffUSE Project! 🎉👇
The DiffUSE Project wants examples where structural heterogeneity matters but cannot be encoded in PDBx/mmCIF. X-ray, cryo-EM, time-resolved, multi-map, or fragment screening data welcome. Submit yours: diffuse.science/submit/
Congrats to DiffUSE lead Stephanie Wankowicz @stephanieaw.bsky.social, on winning the inaugural Sheldrick Award! Her work on entropic flexibility and reproducibility in structural biology is core to what we're building. #crystallography #structuralbiology #openscience
aucryst.org/sheldrick-aw...
Want to shape the future of structural biology? We are seeking a Project Manager to help lead the DiffUSE Project, guiding ML researchers, computational scientists, national labs, and university partners. Apply: buff.ly/gZlj9AP #StructuralBiology #MachineLearning #Hiring #AcademicSky
ICYMI: The latest Tortured Proteins Department episode. @stephanieaw.bsky.social
and @fraserlab.com on: NIH strategic plan comments (due 5/26), AI lab guidelines, two new cryo-EM preprints, training scientists for what's next diffuse.science/posts/TTPD-14/
Simulations can be valuable but there is a huge need for scalable experiments that probe protein dynamics- of course we're expanding our work here and there's also great work from others @hkws.bsky.social @ginaelnesr.bsky.social Basile Wicky (not on bsky) @diffuseproject.bsky.social
Speakers include: @nozomi-ando.bsky.social @hkws.bsky.social, @pilarcossio.bsky.social, @cjjackson.bsky.social, @karsonchrispens.bsky.social, @alisiafadini.bsky.social, @thompson-lab.bsky.social, Joey Davis, Alex Bronstein, Rohith Krishna, Matthew McPartlon, Frederic Poitevin
