The Open Free Energy project is working to improve our documentation and training materials, to empower users to get started faster and accomplish more with our software. We need your feedback to help...

A collection of reproducible openfe protocol failure cases resulting in NaN results. - OpenFreeEnergy/openfe-failure-cases

Zoom is the leader in modern enterprise cloud communications.

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...

We are pleased to announce the release of openfe version 1.11!

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...

YouTube video by SBGrid Consortium

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…

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...

In October of this year we released alchemiscale v0.

Annual conference on Free Energy Methods in Drug Discovery

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...

We are pleased to announce the release of openfe version 1.7.0!

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...

Evaluating Boltz-2 on Real Drug Targets: Does it work?

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...

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...

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...

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 ...

We hope that this report inspires you to tackle proteomics in your own work and help drive advancements in this exciting field!

What's Changed Move CLI README so that it's easier to find by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1009 Add release checklist by @atravitz in https://github.com/OpenFreeEnergy/op...

It’s 2025, and this month the project now known as alchemiscale celebrates its 3rd anniversary since kicking off in 2022.

Alchemical free energy campaigns can be planned using graph theory by building networks that contain nodes representing molecules that are connected by possible transformations as edges. We introduce ...

It's time to mark your calendars! The Open Molecular Software Foundation is headed to Boston, MA on Friday, May 9th, 2025 for our third symposium! We will be hearing from all of our team and projects...