WESTPA Software @westpasoftware.bsky.social · 09/06/2026We'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. 🎉 020
WESTPA Software @westpasoftware.bsky.social · 11/12/2025Fantastic 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. 031
WESTPA Software @westpasoftware.bsky.social · 11/12/2025WESTPA fans: two new JCTC papers just landed! Great work from Michael Grabe and JC Gumbart. 👇 132
Reposted by WESTPA SoftwareGeoff Hutchison @geoffhutchison.net · 10/11/2025If 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 1132
WESTPA Software @westpasoftware.bsky.social · 13/11/2025Nice 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.comWeighted Ensemble Simulations With the Drude Polarizable ModelWe 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... 020
Reposted by WESTPA SoftwareDr. Fiona @fionachembot.bsky.social · 13/03/2025Nevertheless, 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.orgD614G reshapes allosteric networks and opening mechanisms of SARS-CoV-2 spikesThe 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... 24415