WESTPA Software
@WestpaSoftware
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Moved @westpasoftware.bsky.social. Highly scalable software for weighted ensemble simulations with any dynamics engine, including MD and systems biology.
Joined January 2019
RT @darianyang: The bulk of my thesis work was recently published! . We used 19F NMR and weighted ensemble simulations among other methods….
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RT @DhimanRay16: Just out in @JChemPhys! Integrating Weighted Ensemble (@WestpaSoftware) with OPES-Flooding for accurate and efficient calc….
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Check out this recent publication from the @agrossfield lab where they used WESTPA to determine the effects of system size on free energy landscapes of a phase-separating ternary lipid bilayer!.
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RT @RommieAmaro: New work on protein design. 🚨S2 immunogen design using advanced simulation @WestpaSoftware . WE MD--> opening mechanism….
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We are excited to share this collaboration between the Gardner and Chong labs in which weighted ensemble simulations are combined with NMR and ensemble docking!
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RT @JCIM_JCTC: #HighlightOfTheWeek Animated time-evolution of a 2D probability distribution obtained using WEDAP, a python package to plot….
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We're excited to see Shirley Ahn's group using WESTPA to explore optimizing weighted ensemble simulations with cumulative distribution functions!
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Want to try it out? Just run: "pip install wedap".- PyPI: - GitHub: - Docs Page: (4/4).
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WEDAP works with both WE and standard MD data through multiple interfaces: a GUI, a CLI, and a Python API (2/4)
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Having trouble visualizing your data from WESTPA? .Try WEDAP! A user-friendly plotting package from @darianyang and @ltchong (1/4).
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RT @GMondaSilva: Thrilled to share that my thesis manuscript is out!. Here, we used WESTPA2 to show that mutations in Abl1 lead to drug res….
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RT @ltchong: It's finally out! Outstanding work by @atbogetti @mczwier using @WestpaSoftware @ambermdprog.
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Another great BPS with both vintage and fresh WESTPA developers/users from the @ltchong @RommieAmaro @DMZuckermanLab @Terrasztain and Ahn Labs!
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RT @MolSSI_NSF: Register now for the free WESTPA Workshop @Pitt_Chemistry, June 20-21. Explore rare event simulations like protein folding,….
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Using WE simulations and experiments, @ChongLabPitt and the Horne lab explore the atomistic folding pathways of protein mimetics.
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Want to see WE / WESTPA applied towards understanding the free-energy landscape of phase separation in lipid bilayers? Check it out:.
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RT @Saxena_Lab: Beyond coarse-grained modeling: Seconds-timescale protein conformational change measured using Cu(II)-based EPR and weighte….
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Congrats to one of our core WESTPA developers Jeremy Leung for receiving a MolSSI software fellowship!.
We loved having our 2023-24 MolSSI Software Fellows with us last week! We thank Jessica Nash @jessica_a_nash and the other MolSSI Software Scientists for another inspired week of programming and mentorship!
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Brossard and Corcelli just published their first paper using WESTPA! They investigated the mechanism for binding a small molecule to the minor groove of DNA.
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