Interested in learning more about @mdanalysis.bsky.social , simulation streaming and lots of cool molecular simulation tools? Come to the MDAnalysis 2025 UGM!
20.05.2025 21:26 — 👍 1 🔁 0 💬 0 📌 0
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
15.05.2025 14:00 — 👍 11 🔁 8 💬 0 📌 1
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...
04.02.2025 14:46 — 👍 30 🔁 14 💬 0 📌 0
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
02.01.2025 16:56 — 👍 11 🔁 1 💬 1 📌 0
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!
27.12.2024 08:47 — 👍 0 🔁 0 💬 0 📌 0
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 :)
03.12.2024 20:36 — 👍 3 🔁 0 💬 0 📌 0
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!
03.12.2024 16:47 — 👍 33 🔁 8 💬 0 📌 0
Head of Compute / Co-founder @bindresearch.org | Simulations, Drug Design, Disordered Proteins
Another PhD captured by open source.
⇒ Core team at @conda-forge.org.
⇒ Steering council at @conda.org.
⇒ Staff Software Engineer at @quansight.com.
⇒ Blogging at rjai.me.
CEO @OpenUK, open source stuff - Advisory, Policy, Keynote, Writer, Exec Producer State of Open Con. Slave to #kittendundee AuDHD
The UK organisation for the business of open tech - engaging community to create a cohesive voice, impacting law and policy, whilst building open tech skills.
RSE at CSCS (Swiss National Supercomputing Center) | MDAnalysis Core Developer | JOSS Editor | Interested in #HPC, Computational Chemistry, and Materials Science
ASAP uses artificial intelligence and computational chemistry to accelerate structure-based open science antiviral drug discovery and deliver oral antivirals for pandemics with the goal of global, equitable, and affordable access.
Research Software Engineer
Professionally building better infrastructure for molecular software.
Thoughts my own
Colorado based
ethanholz.com
We are a computational research group at Newcastle University led by #UKRIFLF Dr Danny Cole specialising in atomistic simulations in medicinal chemistry and biology https://blogs.ncl.ac.uk/danielcole/
Computational Chemist/Alchemist/Product Manager @ Schrödinger Inc.
Computational biophysicist, prof at KTH, Stockholm. Loves membrane proteins and mathematical models. Mom of twin toddlers. 🇫🇷🇸🇪
Software and cheminformatics for drug discovery. Working at D. E. Shaw Research.
the Open Molecular Software Foundation is dedicated to the creation and implementation of the latest and greatest open comp.chem software.
Cheminformatics, Open-source software, Machine-learning 🤖 Developer of ProLIF and mols2grid 🐱💻 Bass and video games 🎸🎮 Oxford, UK
Scientist studying the evolution of proteins and music (so far, separately).
https://scholar.google.com/citations?hl=en&user=PYTwBWIAAAAJ
https://github.com/jomimc
Assistant Professor in Pharmacology at University of Bristol | GPCRs and ion channels | molecular modelling and simulation | drugs and lipids
Working with data in the molecular sciences. https://www.mdanalysis.org
Digital chemist & chemistry automation nerd | Lives in a historical canalside cottage | "Aggressively sciency" | Views are mine | She/they. Macclesfield, UK
