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

How many crystal structures do you need to trust your docking results? [new] Accurate drug docking needs crystal struct. Template docking via mol. similarity helps w/ ltd. data.

DYK: 76% of MSK postdoctoral researchers are international, coming from more than 60 countries for training and mentorship that translates into scientific discoveries across the globe? 🌎 Learn more about our incredible MSK postdocs: #PostdocAppreciationWeek

On Monday I took my Oath of Allegiance and become a Naturalized US Citizen! Huzzah!

Excited to share work now out in #JCIM @acs.org ! doi.org/10.1021/acs.... Alchemical free energy calculations are indispensable in computational drug design. We present an improved approach for optimizing the schedule of alchemical intermediates by minimizing thermodynamic length. 1/7

📢Important announcement! Today, the @asapdiscovery.bsky.social consortium disclosed the structure of our preclinical candidate, ASAP-0017445, a promising broad-spectrum antiviral with potent activity against SARS-CoV2 and other viruses belonging to the same family. (1/10)

This is the moment we've worked toward for a long time: First public disclosure of the @asapdiscovery.bsky.social pan-coronavirus antiviral aiming to help keep humanity safe from future pandemic threats like MERS-CoV and other bat coronaviruses.

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....

"No one is coming out of the sky to give you your grant money. Your citation portfolio won’t survive this market crash. Your credentials mean nothing. Everything is going to change." New for @undark.org undark.org/2025/03/06/o...

NIH operates three cycles of grant review, approval for funding, and actual notice of award right now all three cycles are blocked if noncompeting awards are frozen, that's a fourth block American science is running out of oxygen because of an acute airway obstruction

It's important to communicate to the public the importance of basic science. Coco is happy to help explain drug binding mechanisms and enzyme kinetics basics: #scicomm

Wondering if your study section cancelled? I update this sheet daily. As of today, 56/124 study sections that should have met since Jan 2, 2025 have "not met as scheduled." docs.google.com/spreadsheets...

Please share: @delauro.house.gov is cochair of the US House Congressional Rapid Response Task Force and Litigation Working Group. They are looking for instances where the impoundment and restriction of NIH/NSF funds is having a negative impact. Submit examples here delauro.house.gov/constituent-...

An #NIH-funded research team has developed an mRNA vaccine to treat pancreatic cancer. Results from the clinical trial were published this week in Nature. #pancreas #cancer #mRNA #vaccine #medsky #science #medicine #bluesky

Graduate admissions being put on hold because of the chaos...

Excited to share what I’ve been working on with @tkaraletsos.bsky.social to transform the field of drug discovery with atomistic foundation simulation models! I could not be more thrilled to be working with this dream team. achira.ai

We are hiring a Flatiron Research Fellow in the Structural Molecular Biophysics team! Experience with cryoEM and/or membrane protein simulations are a plus! Happy to chat in person with anyone at #bps2025 ! apply.interfolio.com/160227

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.

Nice time catching up with folks from @foldingathome.org at #bps2025

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'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.

1. Today the NIH director issued a new directive slashing overhead rates to 15%. I want to provide some context on what that means and why it matters. grants.nih.gov/grants/guide...

**screams in early career scientist**

Bioart, courtesy of the NIH. All images are in the public domain and available for download as high-quality SVGs. bioart.niaid.nih.gov

Excellent winter vacation vibes: A book on the Science of Indian cooking (from Krish Ashok) paired with an amazing coconut-washed Old Fashioned from Dishoom.

With the help of new technician @markpolk.bsky.social, we've got our wet lab robots rapidly (and consistently) measuring kinase-inhibitor binding! Stay tuned for more:

Too many requests for money this Giving Tuesday? Consider giving your spare CPU/GPU cycles to advance biomedical research instead! Download our software and join our community of citizen scientists here: foldingathome.org/start-folding/

🦠 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.

To keep up with individual Folding@home researchers (past and present), check our FAH Researcher starter pack! We'll do our best to keep it up to date, so check back every so often. Link: go.bsky.app/AMkfpEq

Checkout the latest work by our #MSKPostdoc @sukritsingh92.bsky.social

Starting off the week with scones and a recent preprint led by @sukritsingh92.bsky.social! Very cool comparative evaluation of mutation affinity prediction methods. Interesting differences in performance for das/imat, possibly due to conf-associated effects w/ the TII TKI

To jump on the cocktail creation trend: My own personal project over the past couple of years has been making a cocktail of every color of the rainbow (as best I could). Presenting: The Cocktail Rainbow, v. 1! Click to expand the full image

Toying around with compatible video formats and size limits on bsky: Here's a kinase trajectory from @foldingathome.bsky.social undergoing a DFG-flip (the trajectory is "smoothened" so atoms might look a bit funky). Stay tuned for the full work!

Super excited to see this work on prospectively predicting the impact of clinical cancer mutations on kinase inhibitors finally out! 🎉 Huge thanks to superstar postdoc Sukrit Singh (@sukritsingh92.bsky.social) for leading the charge!

New preprint! We prospectively evaluate structure-based methods and measure how well they classify clinical kinase mutations as inhibitor–resistant or –sensitizing when compared against our NanoBRET assay. Alchemical methods are well-suited to modeling distal mutants! Link: doi.org/10.1101/2024...

What if we exchanged dog pictures forever to bring perpetual zen to the timeline?

Post a picture you took to bring some zen to the timeline.

To learn more about what Folding@home is up to, follow us here and other social platforms, and check out our news page: foldingathome.org/news/

Folding@home is officially on bsky! Give them a follow to check out the latest news!

Now that it's official I can share the good news: It me, having been awarded an NCI "K99/R00 for Early Stage Researchers!"

Intro time! I'm a Postdoc Research Fellow with @jchodera.bsky.social at Memorial Sloan Kettering Cancer Center! If you want to talk about protein dynamics, biophysics, precision medicine, drug resistance, and/or puppy photos, reach out! I'm on the job market looking for faculty positions!

Excited to participate in another #ArvCon2024 this weekend! Tune in to watch us play and talk about our science at: twitch.tv/arvaneleron

Day 2 of #ArvCon2024 forges ahead on Saturday the 25th at 3:30 p.m. EDT, as @videostorecowboy.bsky.social leads intrepid @DamonRunyon scientists @sukritsingh92.bsky.social, Haripriya Vaidehi Narayanan, and Hanna A. Grunwald through a Star Wars TTRPG one-shot! twitch.tv/arvaneleron 6/?

Day 2 of #ArvCon2024 gets underway on Saturday. May 25th at 12 p.m. EDT with a chat with the people at the heart of the Damon Runyon Cancer Research Foundation: the scientists, featuring @sukritsingh92.bsky.social, Haripriya Vaidehi Narayanan, and Hannah A. Grunwald! twitch.tv/arvaneleron 4/?

This account is officially a hype account for my partner and our dog and last week was a great one for the former! Dog has yet to earn her keep.

Now that it's official I can share the good news: It me, having been awarded an NCI "K99/R00 for Early Stage Researchers!"

Just a wholesome pic of my dad reading the mail aka countless authors', including @sukritsingh92.bsky.social 's, research in Science