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