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WESTPA Software

@westpasoftware.bsky.social
34 followers 7 following 7 posts

westpa.github.io Open-source, highly scalable software for running weighted ensemble simulations with any dynamics engine, including MD (e.g., Amber, OpenMM) and systems biology engines (BioNetGen). We are part of the @omsf.bsky.social consortium.

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WESTPA Software @westpasoftware.bsky.social · 09/06/2026
We'd like to welcome Kunj Sinha, who will be working with us on an MDAnalysis-driven post-analysis interface for WESTPA this Google Summer of Code. 🎉
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WESTPA Software @westpasoftware.bsky.social · 11/12/2025
Fantastic work by @darianyang.bsky.social, @ltchong.bsky.social, and Angela Gronenborn! 19F NMR and WESTPA simulations show how the HIV-1 capsid protein transitions to an elusive, alternate structure.
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WESTPA Software @westpasoftware.bsky.social · 11/12/2025
WESTPA fans: two new JCTC papers just landed! Great work from Michael Grabe and JC Gumbart. 👇
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WESTPA Software @westpasoftware.bsky.social · 13/11/2025
Excellent work, @jrowe2000.bsky.social!
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Reposted by WESTPA Software
Geoff Hutchison @geoffhutchison.net · 10/11/2025
If you do MD and haven't looked at WESTPA @pittchemistry.bsky.social - you should #compchem Of course I'm biased because Lillian and her group are doing great science
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WESTPA Software @westpasoftware.bsky.social · 13/11/2025
Nice work from @justinlemkulvt.bsky.social on the use of the CHARMM Drude polarizable force field with @westpasoftware.bsky.social! onlinelibrary.wiley.com/doi/10.1002/...
onlinelibrary.wiley.com
Weighted Ensemble Simulations With the Drude Polarizable Model
We demonstrate the combination of the Drude polarizable force field with the WESTPA enhanced-sampling method in the OpenMM software. Our results demonstrate the facile interaction of these two techni...
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Reposted by WESTPA Software
Dr. Fiona @fionachembot.bsky.social · 13/03/2025
Nevertheless, we persisted ❤️ 📣 NEW BIORXIV ALERT!! 🚨 Using WE MD, linguistic pathway clustering, dynamical network analyses, and HDXMS we reveal a hidden allosteric network within the SARS2 spike S1 domain and predict how the D614G mutation impacts this network! www.biorxiv.org/content/10.1...
biorxiv.org
D614G reshapes allosteric networks and opening mechanisms of SARS-CoV-2 spikes
The SARS-CoV-2 spike glycoprotein binds human epithelial cells and enables infection through a key conformational transition that exposes its receptor binding domain (RBD). Experimental evidence indic...
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