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. 🎉

MDAnalysis@mdanalysis.bsky.social · 3mo ago

Congratulations to all three of the #GSoC contributors who were accepted to work with MDAnalysis and @westpasoftware.bsky.social mentors this year! 👀 🔜 🤩 Keep an eye out for a blog post coming soon where you can learn more about each of the contributors and their projects.

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.

Pitt Chemistry@pittchemistry.bsky.social · 8mo ago

Congratulations to Lillian Chong, Angela Gronenborn, and their joint graduate student, Darian Yang, for receiving a 2025 HPCwire Editors Choice Award for Best Use of HPC in Life Sciences. zurl.co/XDB9v Read the publication here > zurl.co/OUdzG

WESTPA fans: two new JCTC papers just landed! Great work from Michael Grabe and JC Gumbart. 👇

Excellent work, @jrowe2000.bsky.social!

James Rowe@jrowe2000.bsky.social · last yr.

I'm excited to be working with @mdanalysis.bsky.social and westpa.github.io/westpa/ as part of Google Summer of Code 2025. I aim to integrate MDAnalysis streaming with weighted ensemble simulations, enabling on-the-fly analysis of WE simulations. To find out more, follow my blog: jpkrowe.github.io

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

MDAnalysis@mdanalysis.bsky.social · 9mo ago

Today's fantastic keynote "From Protein Structure to Function: Weighted Ensmebles Beyon Machine Learning" by Lillian Chong.

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/...

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...

onlinelibrary.wiley.com

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...

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...

biorxiv.org