We had a few lightening talks presenting the community initiatives supported by OMSF: Free Energy Workshop (feworkshop.org) by Jonah Vilseck, BPDMC (bpdmc.org) by Chris Ball, @bitsinbio.bsky.social by Nelly Tian, and OpenRosetta by Julia Koehler Leman.
After our last coffee break, @dwhswenson.net is updating everyone about progress we've made on our #NSF POSE grant, including the release of the first batch of playbooks available at playbooks.omsf.io. We started with the contributor, developer and benchmarking playbooks.
Woody Sherman from Psivant provided an industry perspective on molecular modelling, open science, @openfold.io consortium, @omsf.io and future directions for computational molecular sciences. We also got richer for a new expression that received hearty approval -- "free energy landscape artist"
Aniket Margakar from Boehringer demonstrated how they use @omsf.io tools in house, praising both the tools and teams -- that's what we like to hear! He highly recommends NAGL and bespokefit for fast charge assignment and parameterization, and @openfree.energy for FE calcs
@jenkescheen.bsky.social showcased his work on @asapdiscovery.bsky.social and more recently with CharmTx, combining ML and more traditional free energy calculations. A lot, if not all, of his work is based on @openfree.energy, #openforcefield, and #alchemsicale. Read his papers for more details!
After refueling with some sandwiches, Matt Thompson ran a demo connecting OMSF tools in a working workflow (!). You can find the demo notebook here and try it yourself: github.com/openforcefie.... Feedback welcome!
@moalquraishi.bsky.social shared some challenges encountered and learnings gained through painful data preparation and multiple training experiments for the next release of OpenFold, which is coming soon!
Ryan Renslow and Hugo MacDermott-Opeskin gave a gentle intro to our latest project @openadmet.bsky.social in collaboration with QBI UCSF and Octant Bio, funded by ARPA-H.
we are having a blast! keynotes from @openfree.energy , @openfold.io , and @openadmet.bsky.social, and Open Force Field have been stellar. @lilyminium.bsky.social and @ialibay.bsky.social - we are so proud!
Next in line is @ialibay.bsky.social with an overview of Open Free Energy and the latest plans and developments. Did I say we have a full house in the lovely Museum of Science in grey Boston?
In short, the new release is coming soon, the team is working hard on consistent force fields for small molecules and (bio)polymers, plus some new tools in the belt, like #pablo.
@omsf.io 3rd annual symposium kicks off with @michaelshirts.bsky.social and @lilyminium.bsky.social with the latest update on #OpenFF
On my way to Boston for the annual in-person @omsf.io catch-up! I'm looking forward to seeing everyone and hearing what everyone has been up to, there'll be lots to share!
And fantastic to hear from @karmencj.bsky.social on the experiences and challenges of building research infrastructure with @omsf.io !
What is a better first post on the platform than inviting folks to join us at our third annual symposium again in Boston! There's a lot happening at @omsf.io -- spend a day with us and find out all about it. There will be cookies too!
Artistic rendering of a biochemical model: a small molecule ligand, shown as a ball-and-stick model colored by element, is bound in a pocket in a protein surface, shown as a space filling model colored off-white.
We're changing the field of #compchem by creating free and open-source software for performing alchemical free energy calculations. Our flagship protocol calculates relative binding free energies of protein-ligand systems. Try it out in your browser: colab.research.google.com/github/OpenF...
Maybe you've heard - we're spinning up this killer project (OpenADMET), and we are looking to build a killer team (you??)
We'd love to see your application!
We are now on Bluesky! OMSF supports the ever-growing ecosystem of open source molecular software. We love all things #opensource, #science, and #software - if you do too, follow us!