WESTPA Software
@westpasoftware.bsky.social
https://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.
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.
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.
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
Read the publication here > zurl.co/OUdzG
December 11, 2025 at 7:33 PM
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.
WESTPA fans: two new JCTC papers just landed! Great work from Michael Grabe and JC Gumbart. 👇
December 11, 2025 at 3:58 PM
WESTPA fans: two new JCTC papers just landed! Great work from Michael Grabe and JC Gumbart. 👇
Excellent work, @jrowe2000.bsky.social!
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
To find out more, follow my blog: jpkrowe.github.io
November 13, 2025 at 4:50 PM
Excellent work, @jrowe2000.bsky.social!
Reposted by WESTPA Software
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
Of course I'm biased because Lillian and her group are doing great science
Today's fantastic keynote "From Protein Structure to Function: Weighted Ensmebles Beyon Machine Learning" by Lillian Chong.
November 10, 2025 at 9:45 PM
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
Of course I'm biased because Lillian and her group are doing great science
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/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
November 13, 2025 at 4:27 PM
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/doi/10.1002/...
Reposted by WESTPA Software
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...
📣 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...
www.biorxiv.org
March 13, 2025 at 4:19 AM
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...
📣 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...