Happy Pi-thon Day to all those who celebrate! Had to mark the occasion of 3.14 in style…

🚨 Deadline coming up! 🎯 Don’t miss your chance to present at the #mdaUGM2025 — abstract + travel bursary applications due July 15! Meet the community, share your work, learn from others, and get support to attend. 🔗 Info: www.mdanalysis.org/pages/ugm2025/ #MDAnalysis #OSS #MolecularDynamics #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

Matthew Thompson now presenting a live joint demo at the @omsf.io workshop showing the amazing work you can do by combining OpenFF, OpenFE, OpenADMET, and OpenFold!

New paper from the Voelz Lab in @pccp.rsc.org! Goold et al. performed many parallel expanded ensemble free energy simulations on @foldingathome.org using GROMACS (@gromacs.bsky.social) with OpenFF 2.0 (@openforcefield.org) to make blind logP predictions in SAMPL9 doi.org/10.1039/D4CP...

Expanded ensemble predictions of toluene–water partition coefficients in the SAMPL9 log P challenge

The logarithm of the partition coefficient (log P) between water and a nonpolar solvent is useful for characterizing a small molecule's hydrophobicity. For example, the water–octanol log P is often us...

doi.org

If you're working in ML and free-energy calculations for drug discovery, #Pacifichem 2025 is still accepting abstracts for another two weeks!

Lily Wang@lilyminium.bsky.social · last yr.

Using machine learning in binding free energy calculations for drug discovery? Share your work at our #Pacifichem symposium CLH019 "Machine learning for calculation of accurate protein-ligand binding free energies for drug discovery"! Abstracts close April 2. pacifichem.org/scientific-p...

A very common use case for our force fields is to simulate a protein-ligand system, using OpenFF parameters for the ligand and a protein-specific force field for the protein. Here's an example of how to set up and run a simulation like this: docs.openforcefield.org/en/latest/ex... #compchem

another open position! OpenADMET is looking for Research Software Engineers to help with some lifting. hit the jump to learn more! omsf.io/community/jo...

Using machine learning in binding free energy calculations for drug discovery? Share your work at our #Pacifichem symposium CLH019 "Machine learning for calculation of accurate protein-ligand binding free energies for drug discovery"! Abstracts close April 2. pacifichem.org/scientific-p...