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Congratulations to @owenmadin and co-authors for the publication of this study!

🚨 New preprint alert 🚨 Check out Lenny Fobe's new preprint, examining the formation of foldamer secondary structure with a coarse-grained extension of PyRosetta! Available now on chemrxiv: doi.org/10.26434/chemr…

🚨🚨 Another new preprint alert! 🚨🚨 Check out postdoc Chris Walker's new manuscript taking a look at the thermodynamics of the formation of homo-oligomer molecular knots! Available now on arXiv: arxiv.org/abs/2204.13024

Check out the awesome work happening in the Open Force Field Initiative Initiative! The Shirts group is one of the main academic sites for this collaborative force field development effort.

Happy to announce the release of pymbar 4.0 to analyze free energy calculations! Check out the changes at pymbar.readthedocs.io/en/master/, code tagged here: github.com/choderalab/pym… What have we added?

Congratulations to (now) Dr. @owenmadin on passing his dissertation defense, with his work on improving force field development with Open Force Field Initiative! Great job!!

Good luck to Lenny Fobe today at ACS -- if you're at the conference, stop by and listen to his fascinating work on foldamers!

Interested in #metadynamics and free energy calculations with MD? Stop by Wei-Tse Hsu talk at ACS on Thursday at 9 to see his exciting work!

#ACSFall2022 folks - stop by tonight from 7-9 PM (CDT) in hall F2 to see our very own Anika Friedman show her poster uncovering mechanisms of allosteric inhibition of PTB1B! So much exciting science!

BREAKING: White House issues new policy that will require, by 2026, all federally-funded research results to be freely available to public without delay, ending longstanding ability of journals to paywall results for up to 1 year. Coverage coming on ScienceInsider.

🚨🚨 Preprint alert! 🚨🚨 Check out the work from post-doc Subin Sahu, grad student Nate Schwindt, and previous member Ben Coscia on characterizing morphologies of bicontinuous lyotropic liquid crystal membranes! On chemRxiv: chemrxiv.org/engage/chemrxi…

Check out the latest work from our recent member @owenmadin, out now on ChemRxiv!

🚨🚨Publication Alert! Congratulations to Chris Walker on his publication on homopolymer knots, live in ACS Macromolecules!! pubs.acs.org/doi/full/10.10…

🎉🎉 Hot off the presses! 🎉🎉 Congrats to Lenny Fobe , Chris Walker, and Garrett Meek for their paper on developing CG PyRosetta and applying it to foldamer models! Live now at JCTC: pubs.acs.org/doi/10.1021/ac…

🎉🎉Publication alert!🎉🎉 Check out the latest work from Anika examining the allosteric inhibition of the "undruggable" enzyme PTP1B by unusual small hydrocarbons using molecular dynamics simulations. Live on J Phys Chem B now! pubs.acs.org/doi/full/10.10…

🎉🎉 Publication notice! Congrats to Nate Schwindt and Subin Sahu for their work on bicontinuous cubic lyotropic liquid crystals! Out now in JPCB! pubs.acs.org/doi/10.1021/ac…

We had a good time at trivia last night! We may not have placed 1st, but we definitely had the best team name: "mpirun gmx trivia"

Today’s a good day for #BPS2023!! Come see @MandoRamirezCO show his poster at 1:45 in the Exhibit Hall and Anika Friedman present her work at 4:30 in room 11AB! Good luck! 🎉🎉

I’m excited to share that our work of alchemical metadynamics has been published in JCTC Papers JCIM & JCTC Journals ! Thanks to Michael Shirts for his guidance along the way and I also appreciate the substantial input from Valerio Piomponi and Giovanni Bussi ! pubs.acs.org/doi/10.1021/ac…

Hey #ACSFall2023 -- come stop by our very own Wei-Tse's poster presentations, tonight at Sci-Mix and tomorrow at the COMP session!