Shirts Research Group
@shirtsgroupCU
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Student-run updates from @Michael_Shirts #compchem research group at @CUBoulder, understanding diverse molecular behavior through atomistic simulation
Joined May 2020
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
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RT @WeiTseHsu: I’m excited to share that our work of alchemical metadynamics has been published in @jctc_papers @JCIM_JCTC ! Thanks to @Mic…
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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! 🎉🎉
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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"
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🎉🎉 Publication notice! Congrats to Nate Schwindt and @Subinsahu for their work on bicontinuous cubic lyotropic liquid crystals! Out now in JPCB!
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🎉🎉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!
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🎉🎉 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:
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🚨🚨Publication Alert! Congratulations to Chris Walker on his publication on homopolymer knots, live in ACS Macromolecules!!
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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:
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RT @ScienceInsider: BREAKING: White House issues new policy that will require, by 2026, all federally-funded research results to be freely…
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#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!
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Interested in #metadynamics and free energy calculations with MD? Stop by @WeiTseHsu talk at ACS on Thursday at 9 to see his exciting work!
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!🧵
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Good luck to @thelennyfobe today at ACS -- if you're at the conference, stop by and listen to his fascinating work on foldamers!
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.
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Congratulations to (now) Dr. @owenmadin on passing his dissertation defense, with his work on improving force field development with @openforcefield! Great job!!
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RT @Michael_Shirts: Happy to announce the release of pymbar 4.0 to analyze free energy calculations! Check out the changes at https://t.co…
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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.
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🚨🚨 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:
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🚨 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:
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