Shirts Research Group

Student-run updates from @Michael_Shirts #compchem research group at @CUBoulder, understanding diverse molecular behavior through atomistic simulation

[Shirts Research Group @shirtsgroupCU]

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

[Wei-Tse Hsu @WeiTseHsu]

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

[Wei-Tse Hsu @WeiTseHsu]

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 !

https://t.co/5hzK7p8IAS

[Shirts Research Group @shirtsgroupCU]

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! 🎉🎉

[Shirts Research Group @shirtsgroupCU]

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"

[Shirts Research Group @shirtsgroupCU]

🎉🎉 Publication notice! Congrats to Nate Schwindt and @Subinsahu for their work on bicontinuous cubic lyotropic liquid crystals! Out now in JPCB! https://t.co/0nuHYcM8C9

[Shirts Research Group @shirtsgroupCU]

🎉🎉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! https://t.co/l6Wr2k4E0C

[Shirts Research Group @shirtsgroupCU]

🎉🎉 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: https://t.co/pQ2C1gyz6O

[Shirts Research Group @shirtsgroupCU]

🚨🚨Publication Alert! Congratulations to Chris Walker on his publication on homopolymer knots, live in ACS Macromolecules!! https://t.co/PQHSDKkgbW

[Shirts Research Group @shirtsgroupCU]

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

[Shirts Research Group @shirtsgroupCU]

🚨🚨 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: https://t.co/dYbstBFdrb

[ScienceInsider @ScienceInsider]

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.

[Shirts Research Group @shirtsgroupCU]

#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!

[Shirts Research Group @shirtsgroupCU]

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

[Wei-Tse Hsu @WeiTseHsu]

Free energy estimates shouldn’t depend on which metastable state the simulation starts off, but estimates by expanded ensembles seeded by States A/B below can be 20 std away due to insufficient configurational sampling. Consider coming to my ACS talk to see how we solved this!🧵

[Shirts Research Group @shirtsgroupCU]

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

[Lenny Fobe @thelennyfobe]

If you're at ACS today, consider checking out my talk I'm giving at 5:00 pm today! I'll be sharing our recent work on modeling foldamers using CG models. I'll be in room S401d as part of the afternoon molecular mechanics sessions.

[Shirts Research Group @shirtsgroupCU]

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

[Michael Shirts @Michael_Shirts]

Happy to announce the release of pymbar 4.0 to analyze free energy calculations! Check out the changes at https://t.co/6ByxNYUxD9, code tagged here: https://t.co/9ndczFQe78
What have we added?

[Shirts Research Group @shirtsgroupCU]

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.

[Open Force Field Initiative @openforcefield]

If you were also excited for the 5th #OpenFF workshop, but missed it, watch the video on YouTube: https://t.co/9dUmciuHm5 and get slides on Zenodo: https://t.co/EWG9IIT8bw.

If you weren't, you should still watch the keynote -- it is impossible not to get excited! #compchem

[Shirts Research Group @shirtsgroupCU]

🚨🚨 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: https://t.co/r3RahAgAYI

[Shirts Research Group @shirtsgroupCU]

🚨 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: https://t.co/l111ywblvH

[Shirts Research Group @shirtsgroupCU]

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