Mark your calendars for the ACS COMP *SUNDAY* Social on August 17, 2025! Free German 🥨&🍻 for COMP members, sponsored by OpenEye + Cadence 💻

RSVP link dropping soon in all ACS COMP members' email inboxes :)

Unexpectedly, @jurgjn.bsky.social found that running Alphafold3 predictions for protein interactions can yield ipTM scores that are more predictive of true interactions when run in pools of proteins instead of pairwise predictions. Presumably, this reflects some sort of "competition effect".

I think Sergei @sokrypton.org first pointed to It here
State-of-the-Art Estimation of Protein Model Accuracy Using AlphaFold - PubMed share.google/tiRaXnDkbFrq...

Mark your calendars for the ACS COMP Saturday Social on March 22, 2025! Free 🌮 & 🍻 for COMP members!

If you didn’t get the RSVP link in your email inbox, DM us with a screenshot of your COMP membership and we’ll shoot you the RSVP link 😁

#ACSSpring2025 #chemsky

🧪📅 The ACS COMP agenda for #ACSSpring2025 is here! Get ready for cutting-edge sessions in computational chemistry.

Scan the QR code to explore the full schedule 🔍👇
#ACSCOMP #CompChem #Cheminformatics #DrugDiscovery @chemsky.bsky.social

🚨 PLEASE RT 🚨

Are you a comp chem trainee attending Spring ACS in San Diego? Would you like to expand your network with mentors in industry & academia at the COMP Mentor Lunch?

Fill out this form if you are interested in attending!

forms.gle/Sq79TJihHnFW...

It was great to show how we combine AI, molecular simulations, and experiments to understand the BET interactome at the Sanibel symposium! #compchem

🎉 MELD turns 10! A decade of accelerating molecular dynamics & integrative structural biology. From novel methods to new insights on biomolecules—excited for what’s next! 🧬
🔬 Read more: pubs.acs.org/doi/10.1021/...
@UFChemistry @JCIM #CompChem #MolecularDynamics #StructuralBiology

Can’t get enough of this: ants vs humans!

Proteomic changes upon treatment with semaglutide in individuals with obesity - Nature Medicine Using serum samples collected from participants of the STEP 1 and STEP 2 trials, the authors have uncovered changes to the proteome upon semaglutide treatment, which can shed light on the mechanism of...

The effects of GLP-1 drug (semaglutide) on the proteome shows broad impact, potential relevance to many diseases beyond obesity
nature.com/articles/s41...

LEGOLAS: a Machine Learning method for rapid and accurate predictions of protein NMR chemical shifts. This work introduces LEGOLAS, a fully open source TorchANI-based neural network model designed to predict NMR chemical shifts for protein backbone atoms. LEGOLAS has been designed to be fast, and with...

Ever wanted to predict protein NMR chemical shifts accurately and very very fast ? Great new paper from MIkailya Darrows @mdarrows.bsky.social. chemrxiv.org/engage/chemr...

Comments are welcome !

Nucleosome spacing can fine-tune higher order chromatin assembly [labs of Rosana Collepardo-Guevara and Michael Rosen]
www.biorxiv.org/content/10.1...
▶️phase separation is decided by trade-off between inter- and intramolecular nucleosome stacking, favoured by 10N+5 and 10N bp linkers, respectively

Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science.

www.biorxiv.org/content/10.1...

We are looking for a #CompChem postdoc to implement MELD (Modeling Employing Limited Data) into the AMBER suite of programs and test new applications in integrative modeling. Work with
@adrianroitberg.bsky.social
and me at #UFChemistry! Apply here explore.jobs.ufl.edu/en-us/job/53...

Florida #HighSchools Join us
#UFChemistry
for the 2025 #UFChemathon!
#UF_CLAS

#GoodThingsComeToThoseWait Sorry it's taking us a while. Promise that the wait will be well worth it! #OpenFold3 Love all the great work that's already been done #HelixFold3 #Ligo #Chai1 #Protenix #Boltz1