Lily Wang
@lilyminium.bsky.social
Science lead at Open Force Field. Core developer at MDAnalysis. Has never met an opossum.
Happy Pi-thon Day to all those who celebrate! Had to mark the occasion of 3.14 in style…
October 7, 2025 at 6:59 PM
Happy Pi-thon Day to all those who celebrate! Had to mark the occasion of 3.14 in style…
Reposted by Lily Wang
🚨 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
🎯 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
July 11, 2025 at 1:06 PM
🚨 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
🎯 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!
May 9, 2025 at 5:25 PM
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!
Reposted by Lily Wang
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/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
March 19, 2025 at 3:36 PM
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/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!
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...
March 18, 2025 at 7:10 AM
If you're working in ML and free-energy calculations for drug discovery, #Pacifichem 2025 is still accepting abstracts for another two weeks!
Reposted by Lily Wang
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/en/latest/ex...
#compchem
Toolkit Showcase: Prepare and run a protein-ligand simulation — OpenFF Ecosystem documentation
docs.openforcefield.org
March 6, 2025 at 2:41 PM
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/en/latest/ex...
#compchem
Reposted by Lily Wang
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/community/jo...
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...
omsf.io
February 28, 2025 at 5:07 PM
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/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...
February 28, 2025 at 5:31 AM
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...