Excited to be in the next installment of the @omsf.io Stack Tour in Chicago August 27! Register to participate in a free hands-on tutorial delivered by MDAnalysis core developers, @ialibay.bsky.social and @micaelamatta.bsky.social. A full program and registration link are available at events.omsf.io

Join our software webinar on February 10th to hear from Alyssa Travitz of the @omsf.io on @openfree.energy: An Open Source Ecosystem for Calculating Free Energies. Tuesday, February 10, 2026 - 12:00pm ET Register here: buff.ly/N7AYdjp #SBGrid #Webinars #StructuralBiology

Webinars

The SBGrid Consortium is an innovative global research computing group operated out of Harvard Medical School. SBGrid provides the global structural biology community with support for research…

buff.ly

In October of 2025 we released alchemiscale v0.7.0, and followed this up with v0.7.1 and v0.7.2. We wanted to take a moment to highlight these releases, and the improvements they bring for @openfree.energy users! alchemiscale.org/advancements... #compchem #opensource #alchemistry #openscience

OpenBind is a new open science effort to dramatically increase the number of protein:ligand structures in the PDB, pairing this with high-quality affinity data to enable a new generation of predictive structure and affinity models for drug discovery. Check it out: openbind.ai

OpenBind@openbind.bsky.social · 7mo ago

Join our mailing list for early access to AI-driven drug discovery insights & breakthroughs through the #OpenBind initiative. https://loom.ly/Vro7Lo8

Interested in what @omsf.io is up to? Here's a perspective on the role of open source in molecular modelling software and how the OMSF is developing an ecosystem of open tools: chemrxiv.org/engage/chemr...

The growing role of open source software in molecular modeling

The increasing importance and predictive power of modern molecular modeling, driven by physics- and machine learning-based methods, necessitates a new collaborative architecture to replace the isolate...

chemrxiv.org

New Preprint dropped. LAMMPS + ANI, a super fast implementation of MLIPs. Highly parallel (> 1000 GPUS) and much faster than anything else out there ! Work done by the amazing @ignaciopickering.bsky.social, @nickterrel.bsky.social , and Jinze (Richard) Xue. chemrxiv.org/engage/chemr...

LAMMPS-ANI: Large Scale Molecular Dynamics Simulations with ANI Neural Network Potential

Machine Learning Interatomic Potentials (MLIPs), trained with Quantum Mechanics data, can model potential energy surfaces for molecular systems with very high accuracy and extreme speedups compared to...

chemrxiv.org

Exciting news! We have a new website: omsf.io/alchemistry Your one-stop shop for everything related to our conference community. 🎉 BTW, registration is now open, so head over to secure your spot! We'll be sharing updates and details about the event. Bookmark it as there's plenty more to come!

My first corresponding author publication and it's a big one! It's been a long and complicated process, but the team did an amazing job with it.

Open Free Energy@openfree.energy · 8mo ago

OpenFE is ready for production! chemrxiv.org/engage/chemr... In collaboration with our industry partners, we ran benchmarking simulations of our hybrid-topology RBFE protocol on a large collection of both public and private protein-ligand binding datasets. #compchem

Interested in learning more about @mdanalysis.bsky.social , simulation streaming and lots of cool molecular simulation tools? Come to the MDAnalysis 2025 UGM!

MDAnalysis@mdanalysis.bsky.social · last yr.

#mdaUGM2025 is officially happening! Abstracts and travel bursary applications are being accepted from now until the July 15, 2025 deadline: www.mdanalysis.org/2025/04/13/u.... 🗓️ November 9-11, 2025 📍Tempe, Arizona, USA (and online) #open-source-software #molecular #simulations #streaming

If you weren't at @feworkshop.bsky.social in Boston last week, you missed Hannah Baumann giving the first sneak peek at results from our partner benchmarking study! Fortunately for you, Josh Horton wrote up a blog post about the early results: blog.omsf.io/the-free-ene... #compChem

The Free Energy of Everything: Benchmarking OpenFE

Written by: Josh Horton, PhD Who is OpenFE and what do they do? Open Free Energy (OpenFE) sits at the nexus of academia and industry. We are developing an open-source software ecosystem for alchem...

blog.omsf.io

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...

Absolutely delighted to have been included @openuk.bsky.social 's 2025 honours list. A big shout out to all the folks at @mdanalysis.bsky.social and @omsf.io for all their amazing work. #opensource #openscience

OpenUK@openuk.bsky.social · 2y ago

Happy New Year & congratulations to the UK-based open source software maintainers & open data leaders honoured in OpenUK's Honours List 25 See the full list https://buff.ly/40f8vwr #openukhonours #maintainers #opendata #opensource

Incredibly excited to see this work from Meghan Osato get to the preprint stage! We knew that partial charge assignment with AM1BCC was unstable but we never would have guessed that it could cause such large issues with our free energy results!

ChemRxiv Bot@chemrxivbot.bsky.social · 2y ago

Evaluating the functional importance of conformer-dependent atomic partial charge assignment Authors: Meghan Osato, Hannah Baumann, Jennifer Huang, Irfan Alibay, David Mobley DOI: 10.26434/chemrxiv-2024-spw5s

Relicensing MDAnalysis was a major effort of ours, spanning over 3 years and far far too much of my time spent reading up on the the legal details of licenses. Major thanks to @orbeckst.bsky.social for pushing the process (and my often slow to act self) along :)

MDAnalysis@mdanalysis.bsky.social · 2y ago

We released MDAnalysis 2.8.0 🚀 See the blog post www.mdanalysis.org/2024/11/22/r... . Highlights: (1) all code under the GNU Lesser General Public License, (2) new Guesser API, (3) general parallelization for analysis tools, (3) DSSP analysis class, (4) more MDAKits.

CADD community, here's your chance to test how well your prediction models for affinity and ADMET *really* work in a real drug discovery program where all the data and protocols will be released openly!

The ASAP Discovery Consortium@asapdiscovery.bsky.social · 2y ago

We're excited to work with @omsf.io OpenADMET and @polarishub.io to bring you this blind predictive modeling community challenge! If you're developing predictive models for drug discovery---potency or ADMET---here's your chance to test them prospectively on real discovery data from ASAP!