Lily Wang

Haha, I too made the mistake of getting into fountain pens and all I can say is, I had no idea stationery could be so fancy (and pricey!)

🚨 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

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!

Wow sounds amazing, congrats to your brother! Is that radish in the first pic? Look very delicate

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...

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...

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

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...