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....
🎉🎉🎉
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/
Hosted in partnership with the DiffUSE Project! 🎉👇
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/
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.
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...
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