Student-run updates from @Michael_Shirts #compchem research group at @CUBoulder, understanding diverse molecular behavior through atomistic simulation
Joined May 2020
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Hey #ACSFall2023 -- come stop by our very own Wei-Tse's poster presentations, tonight at Sci-Mix and tomorrow at the COMP session!
Currently at #ACSFall2023 and will be presenting a poster on
1️⃣ Recently published alchemical metadynamics
2️⃣ Ensemble of expanded ensembles (preprint submitted yesterday!)
Catch me tonight at Sci-Mix or tomorrow at COMP poster session if you’re interested! 🧵#compchem
Shirts Research Group retweeted
I’m excited to share that our work of alchemical metadynamics has been published in @jctc_papers @JCIM_JCTC ! Thanks to @Michael_Shirts for his guidance along the way and I also appreciate the substantial input from @Piompons and @BussiGio !
pubs.acs.org/doi/10.1021/acs…
Congrats to @WeiTseHsu and our collaborators @bussilab @BussiGio ! New paper out in JCTC: doi.org/10.1021/acs.jctc.2c0… We explore how you can treat an alchemical degree of freedom as a collective variable within the metadynamics framework, opening up many different sampling schemes.
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! 🎉🎉
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"
🎉🎉 Publication notice! Congrats to Nate Schwindt and @Subinsahu for their work on bicontinuous cubic lyotropic liquid crystals! Out now in JPCB! pubs.acs.org/doi/10.1021/acs…
🎉🎉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/10.102…
🎉🎉 Hot off the presses! 🎉🎉
Congrats to @thelennyfobe , 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/acs…
🚨🚨Publication Alert! Congratulations to Chris Walker on his publication on homopolymer knots, live in ACS Macromolecules!! pubs.acs.org/doi/full/10.102…
Check out the latest work from our recent member @owenmadin, out now on ChemRxiv!
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🚨🚨 Preprint alert! 🚨🚨
Check out the work from post-doc @Subinsahu, grad student Nate Schwindt, and previous member Ben Coscia on characterizing morphologies of bicontinuous lyotropic liquid crystal membranes!
On chemRxiv: chemrxiv.org/engage/chemrxiv…
Shirts Research Group retweeted
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.
#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!
Interested in #metadynamics and free energy calculations with MD? Stop by @WeiTseHsu talk at ACS on Thursday at 9 to see his exciting work!
Good luck to @thelennyfobe today at ACS -- if you're at the conference, stop by and listen to his fascinating work on foldamers!
Congratulations to (now) Dr. @owenmadin on passing his dissertation defense, with his work on improving force field development with @openforcefield! Great job!!
Shirts Research Group retweeted
Happy to announce the release of pymbar 4.0 to analyze free energy calculations! Check out the changes at pymbar.readthedocs.io/en/mas…, code tagged here: github.com/choderalab/pymbar…
What have we added?
Check out the awesome work happening in the @openforcefield Initiative! The Shirts group is one of the main academic sites for this collaborative force field development effort.
If you were also excited for the 5th #OpenFF workshop, but missed it, watch the video on YouTube: youtu.be/Jw1iVjHkRPM and get slides on Zenodo: zenodo.org/record/6774452.
If you weren't, you should still watch the keynote -- it is impossible not to get excited! #compchem
🚨🚨 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
🚨 New preprint alert 🚨
Check out @thelennyfobe'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/chemrxiv-20…
Congratulations to @owenmadin and co-authors for the publication of this study!
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