How many crystal structures do you need to trust your docking results? https://www.biorxiv.org/content/10.1101/2025.09.19.677428v1

Join us for the NYAGIM 2025 Q3 event, featuring Dan Sindhikara on recent advances and persistent challenges in the computational design of macrocyclic peptides. Sep. 16 at 6 PM. RSVP: www.meetup.com/new-york-are...

In Edinburgh for the RSC/SCI Symposium on Kinase Inhibitor Design—excited to see @jessbwhite.bsky.social share her work on the missense kinase toolkit! #Kinase2025

the longest journey begins with a single step. luckily for us, @arianaclerkin.bsky.social is writing hers down!

read the first PLUMB blab of many below, and follow along as Ariana builds an open comp.chem project from the ground up.

Check out our recent preprint 👇on counting particles to estimate populations in #cryoem: noise can bias the estimates; with Luke Evans & a great team.

Happy Holi, from the @jchodera.bsky.social lab!!

This work is now published in J Phys Chem B! Check out our work showing that simulations predict the impact of distal mutations on kinase-inhibitor binding, and our experimental NanoBRET dataset of 94 kinase mutations that provide a benchmark for future methods. Link:
pubs.acs.org/doi/full/10....

"The #undergraduates usually bring samples from the projects they are working on. In this case, the data they obtain from this trip may become the last piece of data they need before submitting their #research for #publication"🥳🥳 @actacrystc.iucr.org @actacryste.iucr.org #crystallography #education

Everything is chaos, but I wanted to share some awesome recent science from the lab that hints at where the future of biomolecular simulation is headed:

Foundation simulation models that can be fine-tuned to experimental free energy data to produce systematically more accurate predictions.

I'll be presenting my work prospectively studying clinical mutations and their impact on kinase inhibitor binding at #bps2025! Come see my talk on Wednesday morning @ 8:45am.

Excited to be in LA for #BPS2025 @biophysicalsoc.bsky.social! I’ll be presenting a poster on our high-throughput fluorescence-based assay for kinase inhibitor binding in the West Exhibit Hall on Monday at 2:45 PM (board B60).

I'm at @biophysicalsoc.bsky.social #BPS2025 with a bunch of folks from the Structural and Molecular Biophysics @flatironinstitute.org group-- come say hi and check out our posters/talks! @sonyahanson.bsky.social @pilarcossio.bsky.social @miroastore.bsky.social

Happy to have been a member of the BATCHIE team who worked on this recent publication featured by @MSKLibrary: A Bayesian active learning platform for scalable combination drug screens dx.doi.org/10.1038/s414...

Happy new year!
2024 was a productive year, and 2025 stands to be even more exciting!
Our thanks to everyone who helped, and some reflections: foldingathome.org/2025/01/09/h...

So grateful to have had the opportunity to chat science in Berlin with our collaborators in the Volkamer Lab and in the UK at the Oxford Centre for Medicines Discovery and the Diamond Light Source. Many thanks to DLS for the tour!

🦠 We’re excited to announce our first competition in partnership with @asapdiscovery.bsky.social and @omsf.io!

Test your skills across three sub-challenges revolving around SARS-CoV-2 and MERS-CoV Mpro🧵

Full details: polarishub.io/competitions
Blog: polarishub.io/blog/antivir...

Automated plate handling in the Chodera Lab, part of our effort to study kinase inhibitors in high throughput.