Irfan Alibay

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…

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

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

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...

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...

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...

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...

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!

Terrible (generative AI?) text aside, I was wondering what the 60k INR looked like. Turns out it's ~$666 USD, that's quite the exchange rate markup!

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.

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

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...

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

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...

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

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!

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 :)

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!