Cool! biorxiv.org/content/10.110…

In Silico Screening of Small Molecule Inhibitors for Amyloid-β Aggregation #MolecularDynamics #VirtualScreening pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #compchem

RFdiffusion2 is now live! github.com/RosettaCommons… You can now design proteins, and in particular enzymes from just partially defined amino acid side chains, and without defining their sequence position or order! Great job Rohith Krishna Woody Ahern Doug Tischer and everyone else!

"Simulations are the future" ✨♥️! I knew it! The future of science is computational and it's only the beginning!

We are now accepting applications for the Spring 2026 ACS Meeting in Atlanta, GA! Learn about our awards for grad students, postdocs, junior faculty, and GPU-based posters here acs-comp.org/awards Applications are due September 15

Exciting to see our protein binder design pipeline BindCraft published in its final form in nature ! This has been an amazing collaborative effort with Lennart, Christian Schellhaas, Sergey Ovchinnikov, Bruno Correia and many other amazing lab members and collaborators. nature.com/articles/s4158…

🌟Women Make COMP @ ACS Spring 2026🌟 Celebrating the achievements of women & gender-diverse leaders in computational chemistry! 🌟 Open to all trainees 🌟 Promise in COMP Award 🌟 Free ACS registration + mentorship lunch w/ women leaders 👉Apply by Sept 29, 2025 @ link below

Must read ! biorxiv.org/content/10.110…

The Jared Grantham Kidney Institute at KUMC, with generous support from the PKD Foundation, is hosting the Jared Grantham Symposium: The Future of PKD Research on Friday, 9/26 from 8:30a-12p central. See link for registration required by 9/20, at kumc.edu/research/kidne…

We are looking for 2-3 prospective graduate students to join our group starting the Fall 2026 term. Main projects include method development for ML, MD, drug design, and QM. Please, apply through: lnkd.in/gnM_wC_H

⏰ The final deadline is approaching! Fundraise $100 or more by October 10 to receive your exclusive 2025 Walk for PKD t-shirt. Learn more at walkforpkd.org.

Today, Oct. 7, 3-4:00 PM: Career-focused discussion with graduate students, co-hosted with the UNC Science Policy Advocacy Group (SPAG), in Marsico 5004.

BREAKING NEWS The Royal Swedish Academy of Sciences has decided to award the 2025 #NobelPrize in Chemistry to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.”

Just out JCIM & JCTC Journals! Making ML-based force field parametrization open and easy for everyone. With TorchANI, RDKit & openmm.com Excellent work by Pablo Arantes - @pabloarantes.bsky.social & Souvik Sinha 🔗 pubs.acs.org/doi/abs/10.102…

I lost my father this morning. I got over 20 phone calls from my mom, but I was working late and didn’t hear calls. When I finally picked up (at around 8am), I booked the fastest flight I could, but I’ll only reach by 7 PM. I’m sitting at the airport now, waiting for my second

Learn about the connection between brain aneurysms and polycystic kidney disease in this expert-led webinar from the PKD Foundation Center of Excellence at the Medical University of South Carolina and the Brain Aneurysm Foundation. Watch now: youtu.be/MWHNh5HvZlM?si…

Finally out: the most time- and memory-efficient way to cluster ultra-large molecular libraries! Preprint: lnkd.in/emkeU_NH Code: lnkd.in/euHc5s7U

Thrilled to share that I’ll be joining UCLA as Professor in July 2026! Grateful to my amazing students, postdocs, colleagues @UCR, collaborators, and mentors. A new chapter begins, advancing #compchem, #AI to explore #RNA, #DNA, #CRISPR, and emerging directions in #Biophysics.

Clustering MD simulations instantaneously with #mdBIRCH: biorxiv.org/content/10.110…