Shirts Research Group
65 posts
@shirtsgroupCU
Student-run updates from @Michael_Shirts #compchem research group at @CUBoulder, understanding diverse molecular behavior through atomistic simulation
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
Congrats to @WeiTseHsu and our collaborators @bussilab @BussiGio ! New paper out in JCTC: doi.org/10.1021/acs.jc… 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.
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.
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
