So grateful for this award, and for the chance to present our group's research at ACS in the Fall! #compchem #chemsky

Glad to share our new work: RitS (Right into the Saddle): a generative model for direct transition state (TS) prediction.
📄 Paper: chemrxiv.org/doi/full/10.26…
🤠 Code: github.com/isayevlab/RitS
• Flow-matching model with explicit stereochemistry control
• Direct TS generation from SMILEs #compchem

Mirror mirror on the wall who is the brightest of them all?

Brightness is a key parameter for choosing fluorescent reporters in bioimaging. As tricky to assess, we present a pipeline to compare chemigenetic labels and FPs in tissue culture and #zebrafish embryos.

www.biorxiv.org/content/10.6...

Heads up GitHub users. You have less than a month left to opt out of "Allow GitHub to use my data for AI model training".

"On April 24 we'll start using GitHub Copilot interaction data for AI model training unless you opt out." github.com/settings/cop...

This is so, so well-articulated.

It’s hiding in a secret desk drawer, but I like your idea better—I could get a fire axe shaped like Clippy and really lean into it

I have an emergency Mac for Microsoft word but I haven’t found anything else that I can’t get in Ubuntu instead (yet anyway)… but it’s its own pain for sure

I am frankly just going to move to Ubuntu for everything... Windows 11 enrages me on a daily basis, everything from the PDF generator to filesaving is randomly broken

Alice Walker presenting at ACS spring 2026

@arwalker.bsky.social Alice Walker crushing it at #ACSSpring2026

Symposium in honor of Prof. Weitao Yang

Symposium in honor of Prof. Weitao Yang

Symposium in honor of Prof. Weitao Yang

First talk of the first session of the symposium celebrating the 65th birthday of Prof. Weitao Yang
#ACSSpring2026

I saw more on LinkedIn… though to be fair it’s possible everyone is trapped in the Atlanta airport

Mark Hix and @arwalker.bsky.social at Wayne State used molecular dynamics simulations to show that the imidazolinone-ring dihedral in mCherry-d is particularly unstable. This structural feature likely contributes to the increased dark-state population and, ultimately, to enhanced photodegradation. 💻

Thanks to @bradyajohnston.bsky.social for molecular nodes :)

A YajL protein dimer is shown in green and yellow protein surfaces with an interfacial aspartate/glutamate low-barrier hydrogen bond displayed with mixed-valence orbitals, calculated using quantum mechanics/molecular mechanics for each amino acid. The low-barrier hydrogen bond in the center is highlighted.

Check out our new cover art, made by the talented
@markahix.bsky.social
! It highlights orbital mixing of a low barrier hydrogen bond that spans the dimer interface of YajL.
Small changes tune LBHB character in homologue DJ1. With a point mutation it appears!

pubs.acs.org/toc/bichaw/6...

Here is our updated database of grants for early careers researchers in all fields.

It goes way beyond traditional NIH and NSF funding opportunities. We list 428 types of grants.

Download it here: research.jhu.edu/rdt/funding-...

Spoonflower

Physical Mechanisms of an Unconventional Green Fluorescent Protein Indicator for Chloride Fluorescent proteins bearing an intrinsic tripeptide chromophore exhibit diverse, tunable photophysical features that are exceptional for biosensing applications. However, atomic-level details of thes...

Freshly out in JPCB, our new article wit the Dodani lab where we use bioinformatics and constant pH MD simulations to discover a new anion-sensitive FP, complete with a new binding position and entry pathway. pubs.acs.org/doi/10.1021/... #compchem #chemsky

So proud of Dr. Pathiranage, and so grateful she took a chance on a new PI. She’s our fluorescent protein star, and off to continue her amazing work at HHMI!

Marc Zimmer (gfp.conncoll.edu) makes a provocative case for establishing an official set of model proteins, with GFP as the prime example.
Pro: GFP is uniquely AWESOME.
Con: GFP is awesomely UNIQUE.
In my view, the pros far outweigh the cons!
academic.oup.com/peds/article... (paywalled, sorry)🧪

Statue of liberty in red overlaying black/navy text. Text reads: Stand Up for Science National Day of Action. Take back our science, health, and democracy! March 7th, 2026. Lansing, MI. Michigan State Capitol, East Lawn. 1:00pm-3:00pm. Visit website to register, volunteer, and donate! standupforscience.net/march7

Science is part of a healthy democracy. Join us at the Capitol in Lansing to Stand Up for Science! March 7 from 1-3pm. @standupforscience.bsky.social

A.I./LLMs are part of a continuing trend of reducing the learning community that is so important in education to individual struggles.

I want students at my office hours. I want them to just stop by my office when the door is open (they rarely do this anymore). These are good things!

National day of action. Save science. protect health. defend democracy. March 7th. Washington dc and nationwide! standupforscience.net/march7

Hey @hcrichardson.bsky.social! Can you help us get the word out about our SECOND National Day of Action on March 7th??

#standupforscience

Opinion | The Human Cost of Trump’s War on Science

Deep, well sourced, moving, and enraging story from the NYT

[Gift Link]

www.nytimes.com/2026/02/23/o...

The Nonadiabatic Nature of the Substituent Effects in Azobenzene Unified nonadiabatic switching: thermal Z→E isomerization of para-substituted azobenzenes proceeds through a single nonadiabatic rotational pathway. The iconic bell-shaped Hammett plot is a σp artifa...

Check out our latest publication in @angewandtechemie.bsky.social where we show that the infamous V shape in the substituent effects in the thermal isomerization of azobenzenes comes from a single nonadiabatic mechanism 🔥 and not a mix of two.

onlinelibrary.wiley.com/doi/10.1002/...

Ever get tired of tiny timesteps bottlenecking your MD simulations?

We show how to train a model for large-timestep Hamiltonian dynamics directly on standard MLFF datasets. 𝗡𝗼 𝗿𝗲𝗳𝗲𝗿𝗲𝗻𝗰𝗲 𝘁𝗿𝗮𝗷𝗲𝗰𝘁𝗼𝗿𝗶𝗲𝘀, 𝗻𝗼 𝘂𝗻𝗿𝗼𝗹𝗹𝗶𝗻𝗴, 𝗻𝗼 𝘁𝗲𝗮𝗰𝗵𝗲𝗿 needed!

🧵👇

THIS IS NOT A DRILL

YOU CAN GET EVERY DISCWORLD TOME ON EBOOK FOR LESS THAN THE COST OF A SUBWAY FOOTLONG COMBO.

USUALLY GETTING EVERY SINGLE BOOK LEGALLY IS LIKE 400+

NOT.

A.

DRILL.

www.humblebundle.com/books/terry-...

Hello bluesky, I'm a theoretical chemist at University of Bayreuth. My group works on atomistic modeling of energy materials with electronic structure methods and ML. I'm hoping to connect to other #compchem and #materials folks!

#Chemsky -- PhDs in Canada in chemistry--brief. Reskeets welcome.

🧵

Seeing that a lot of excellent US students are not receiving admission to PhD programs for...the obvious reasons...I want to make sure mentors, students, and advisors are aware that Canada might still be an option. 1/n

How X-rays and crystals revealed the true nature of things - NobelPrize.org The story behind the 100-year-old discovery that continues to render Nobel Prizes.

Very excited to share my love of crystallography in this article celebrating over 100 years of X-ray methods and the Nobel Prize for BBC and the Nobel Foundation:

www.nobelprize.org/stories/x-ra...

Michigan attorney general launches online portal to track and report ICE, federal immigration enforcement actions Attorney General Dana Nessel's office said its department has received more than 5,000 emails from the public regarding immigration enforcement activity.

Michigan

www.cbsnews.com/detroit/news...