Open Free Energy
@openfree.energy
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Open Free Energy
@openfree.energy
· Dec 18
Large-scale collaborative assessment of binding free energy calculations for drug discovery using OpenFE
Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, hav...
chemrxiv.org
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
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
Reposted by Open Free Energy
Hey folks, @omsf.io is hiring a UX Engineer, our first in the org! We are looking for someone to work with us to build new experiences for computational chemists on a part-time contract basis! If this sounds cool, please apply! We would love to have you! omsf.io/community/jo...
UX Engineer
The Open Molecular Software Foundation (OMSF) builds open-source infrastructure and tooling for computational molecular science. We’re looking for a UX Engineer who can ship polished, usable web exper...
omsf.io
February 5, 2026 at 4:58 PM
Hey folks, @omsf.io is hiring a UX Engineer, our first in the org! We are looking for someone to work with us to build new experiences for computational chemists on a part-time contract basis! If this sounds cool, please apply! We would love to have you! omsf.io/community/jo...
Reposted by Open Free Energy
What if you could tap into the computational power of thousands of volunteers worldwide to accelerate your drug discovery efforts? That’s what we’ve done by integrating alchemiscale and @openfree.energy with Folding@Home!
Read more: alchemiscale.org/advancements...
#openscience #drugdiscovery
Read more: alchemiscale.org/advancements...
#openscience #drugdiscovery
January 22, 2026 at 6:08 PM
What if you could tap into the computational power of thousands of volunteers worldwide to accelerate your drug discovery efforts? That’s what we’ve done by integrating alchemiscale and @openfree.energy with Folding@Home!
Read more: alchemiscale.org/advancements...
#openscience #drugdiscovery
Read more: alchemiscale.org/advancements...
#openscience #drugdiscovery
Reposted by Open Free Energy
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
alchemiscale.org/advancements...
#compchem #opensource #alchemistry #openscience
advancements in alchemiscale v0.7
In October of this year we released alchemiscale v0.
alchemiscale.org
January 14, 2026 at 7:45 PM
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
alchemiscale.org/advancements...
#compchem #opensource #alchemistry #openscience
Reposted by Open Free Energy
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
January 12, 2026 at 2:54 PM
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
Reposted by Open Free Energy
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!
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!
Alchemistry Workshop in Free Energy Methods for Drug Design - Alchemistry
Annual conference on Free Energy Methods in Drug Discovery
omsf.io
January 5, 2026 at 8:33 PM
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!
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!
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
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
Large-scale collaborative assessment of binding free energy calculations for drug discovery using OpenFE
Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, hav...
chemrxiv.org
December 18, 2025 at 7:12 PM
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
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
Reposted by Open Free Energy
Jeff Wagner and Jen Clark ran a workshop at the @mdanalysis.bsky.social UGM in Arizona last week, in coordination with the @openfree.energy team.
November 17, 2025 at 4:43 PM
Jeff Wagner and Jen Clark ran a workshop at the @mdanalysis.bsky.social UGM in Arizona last week, in coordination with the @openfree.energy team.
Our command line interface (CLI) is designed to provide easy access to our tested, production-ready workflow. But if you are developing new methods or pioneering workflows, you may need the power and flexibility of our application programming interface (API) in #Python. #compchem
November 11, 2025 at 2:55 PM
We've just released openfe v1.7, which includes includes new protocols for Separated Topologies and Absolute Binding Free Energies, as well as up to 2x faster simulations using the default settings.
openfree.energy/science/upda...
openfree.energy/science/upda...
openfe v1.7.0: SepTop, ABFEs, faster simulations, and more!
We are pleased to announce the release of openfe version 1.7.0!
openfree.energy
October 24, 2025 at 5:20 PM
We've just released openfe v1.7, which includes includes new protocols for Separated Topologies and Absolute Binding Free Energies, as well as up to 2x faster simulations using the default settings.
openfree.energy/science/upda...
openfree.energy/science/upda...
We tested Sage 2.3.0rc2 from @openforcefield.org in RBFE benchmarks and found it improves accuracy on some of our benchmark systems like p38. Can't wait to see the GNN charge model become default!
October 14, 2025 at 5:41 PM
We tested Sage 2.3.0rc2 from @openforcefield.org in RBFE benchmarks and found it improves accuracy on some of our benchmark systems like p38. Can't wait to see the GNN charge model become default!
Reposted by Open Free Energy
We’re pleased to announce Sage 2.3.0 Release Candidate 2 (rc2)! Sage 2.3.0 will be the first OpenFF force field to use the AshGC neural network charge model, which was trained to AM1BCC ELF10 charges, and allows for rapid charge assignment for molecules with hundreds or thousands of heavy atoms.
October 10, 2025 at 3:02 PM
We’re pleased to announce Sage 2.3.0 Release Candidate 2 (rc2)! Sage 2.3.0 will be the first OpenFF force field to use the AshGC neural network charge model, which was trained to AM1BCC ELF10 charges, and allows for rapid charge assignment for molecules with hundreds or thousands of heavy atoms.
Reposted by Open Free Energy
Save the date, my fellow computational alchemists! The upcoming '26 Workshop on Free Energy Methods in Drug Design will be held in Barcelona, Spain, on May 4-6, 2026. The registration link will be sent soon!
September 23, 2025 at 5:36 PM
Save the date, my fellow computational alchemists! The upcoming '26 Workshop on Free Energy Methods in Drug Design will be held in Barcelona, Spain, on May 4-6, 2026. The registration link will be sent soon!
OpenFE is being used to predict affinity of molecular glues!
Check out the new preprint from the team at Ternary Therapeutics: chemrxiv.org/engage/chemr...
Check out the new preprint from the team at Ternary Therapeutics: chemrxiv.org/engage/chemr...
Optimizing Molecular Glues Using Free Energy Perturbation and Cofolding Methods
Molecular glues, a class of small molecules that induce protein-protein interactions, hold significant promise as a therapeutic modality, offering access to new biology unlocking new protein targets w...
chemrxiv.org
September 11, 2025 at 2:53 PM
OpenFE is being used to predict affinity of molecular glues!
Check out the new preprint from the team at Ternary Therapeutics: chemrxiv.org/engage/chemr...
Check out the new preprint from the team at Ternary Therapeutics: chemrxiv.org/engage/chemr...
Did you know you can use custom force field parameters in OpenFE? Try out this cookbook to learn more! docs.openfree.energy/en/latest/co... #compchem
BespokeFit: Using bespoke force field parameters with OpenFE protocols — OpenFE documentation
docs.openfree.energy
August 27, 2025 at 7:25 PM
Did you know you can use custom force field parameters in OpenFE? Try out this cookbook to learn more! docs.openfree.energy/en/latest/co... #compchem
Alchemical free energy simulations will remain a crucial step in teh drug design process for their accuracy and reliability, especially in binding pockets that rearrange to accommodate different ligands.
www.deepmirror.ai/post/boltz-2...
#opensource #compchem #boltz2
www.deepmirror.ai/post/boltz-2...
#opensource #compchem #boltz2
Evaluating Boltz-2 on Real Drug Targets: Does it work? | deepmirror
Evaluating Boltz-2 on Real Drug Targets: Does it work?
www.deepmirror.ai
June 17, 2025 at 3:59 PM
Alchemical free energy simulations will remain a crucial step in teh drug design process for their accuracy and reliability, especially in binding pockets that rearrange to accommodate different ligands.
www.deepmirror.ai/post/boltz-2...
#opensource #compchem #boltz2
www.deepmirror.ai/post/boltz-2...
#opensource #compchem #boltz2
It's exciting to see our software used as a benchmark for cutting-edge AI methods!
On the standard FEP+ affinity benchmark, whose targets were held out of training, Boltz-2 achieves an average Pearson of 0.62—comparable to OpenFE, a widely adopted open-source FEP pipeline, while being over 1000x faster!
June 13, 2025 at 1:01 AM
It's exciting to see our software used as a benchmark for cutting-edge AI methods!
Reposted by Open Free Energy
This poster illustrates the substantial flexibility of the open source @openfree.energy ecosystem, enabling unconventional approaches for applying free energy methods. As this ecosystem continues to evolve, I'm excited to see what users do with the advancements we make!
May 27, 2025 at 11:27 PM
This poster illustrates the substantial flexibility of the open source @openfree.energy ecosystem, enabling unconventional approaches for applying free energy methods. As this ecosystem continues to evolve, I'm excited to see what users do with the advancements we make!
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
#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
May 15, 2025 at 2:00 PM
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
#compChem
Reposted by Open Free Energy
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
May 9, 2025 at 6:51 PM
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
Reposted by Open Free Energy
@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!
May 9, 2025 at 6:46 PM
@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!
The Ecosystem Infrastructure team at @omsf.io (@ethanholz.com and David Swenson) built a tool for running github actions on self-hosted runners. Not the first such tool anyone's ever built, but designed to meet the particular needs of our community, and they delivered! blog.omsf.io/introducing-...
Introducing OMSF Self-Hosted Runners
Written by: Ethan Holz
Today marks the official launch of almost a year of work from the OMSF Ecosystem Infrastructure team to deliver a solution for Self-Hosted GitHub Actions runners. This directiv...
blog.omsf.io
April 30, 2025 at 1:20 AM
The Ecosystem Infrastructure team at @omsf.io (@ethanholz.com and David Swenson) built a tool for running github actions on self-hosted runners. Not the first such tool anyone's ever built, but designed to meet the particular needs of our community, and they delivered! blog.omsf.io/introducing-...
We just dropped a new minor release of the openfe software, v1.4.0! It adds several quality-of-life improvements to the command line interface, especially to the `gather` command.
openfree.energy/release/2025...
#opensource #compchem
openfree.energy/release/2025...
#opensource #compchem
April 29, 2025 at 4:00 PM
We just dropped a new minor release of the openfe software, v1.4.0! It adds several quality-of-life improvements to the command line interface, especially to the `gather` command.
openfree.energy/release/2025...
#opensource #compchem
openfree.energy/release/2025...
#opensource #compchem
Reposted by Open Free Energy
in his blog, our very own Mike Henry demonstrates a powerful, useful skill - CONTAINERIZING. if you are looking for a good how-to on packaging tools, look no further.
Dockerize a Tool
Written by: Mike Henry, PhD
Source: https://www.henrymike.com/dockerize-a-tool.html
Curious about how to containerize your scientific tools for smoother collaboration and deployment? In this post, Mi...
blog.omsf.io
April 22, 2025 at 10:24 PM
in his blog, our very own Mike Henry demonstrates a powerful, useful skill - CONTAINERIZING. if you are looking for a good how-to on packaging tools, look no further.
Researchers at Charm Therapeutics have developed a hybrid framework for small molecule lead optimization in early-stage #DrugDiscovery. It incorporates both an #AI co-folding method and our protocol for calculating relative binding free energies.
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
Leveraging Alchemical Free Energy Calculations with Accurate Protein Structure Prediction
Small-molecule lead optimisation in early-stage drug discovery is broadly supported by computational chemistry approaches throughout industry. Over the last decade, Free Energy Perturbation (FEP) has ...
chemrxiv.org
April 1, 2025 at 4:20 PM
Researchers at Charm Therapeutics have developed a hybrid framework for small molecule lead optimization in early-stage #DrugDiscovery. It incorporates both an #AI co-folding method and our protocol for calculating relative binding free energies.
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
Ready to start using OpenFE? Our documentation includes tutorials on how to use different aspects of our tooling: docs.openfree.energy/en/stable/tu...
#opensource #compchem
#opensource #compchem
Tutorials — OpenFE documentation
docs.openfree.energy
March 26, 2025 at 1:54 AM
Ready to start using OpenFE? Our documentation includes tutorials on how to use different aspects of our tooling: docs.openfree.energy/en/stable/tu...
#opensource #compchem
#opensource #compchem