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Lily Wang

@lilyminium.bsky.social
154 followers 121 following 7 posts

Science lead at Open Force Field. Core developer at MDAnalysis. Has never met an opossum.

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Lily Wang @lilyminium.bsky.social · 07/10/2025
Happy Pi-thon Day to all those who celebrate! Had to mark the occasion of 3.14 in style…
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Reposted by Lily Wang
MDAnalysis @mdanalysis.bsky.social · 11/07/2025
🚨 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.org
UGM 2025 · MDAnalysis
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Lily Wang @lilyminium.bsky.social · 09/05/2025
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!
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Reposted by Lily Wang
Vincent Voelz @voelzlab.bsky.social · 19/03/2025
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...
doi.org
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...
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Lily Wang @lilyminium.bsky.social · 18/03/2025
If you're working in ML and free-energy calculations for drug discovery, #Pacifichem 2025 is still accepting abstracts for another two weeks!
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Reposted by Lily Wang
Open Force Field @openforcefield.org · 06/03/2025
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
docs.openforcefield.org
Toolkit Showcase: Prepare and run a protein-ligand simulation — OpenFF Ecosystem documentation
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Reposted by Lily Wang
OMSF @omsf.io · 28/02/2025
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...
omsf.io
Job Board
All OMSF positions are currently remote, and we generally accept applications worldwide. Some positions may be restricted to the United States. All positions require a valid work permit - OMSF has lim...
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Lily Wang @lilyminium.bsky.social · 28/02/2025
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...
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