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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. pubs.acs.org/doi/10.1021/ac…

Congrats to one of our core WESTPA developers Jeremy Leung for receiving a MolSSI software fellowship!

Beyond coarse-grained modeling: Seconds-timescale protein conformational change measured using Cu(II)-based EPR and weighted ensemble MD simulations. Lillian Chong Congratulations to Xiaowei and @AnthonyBogetti on this work, now published in Protein Science: onlinelibrary.wiley.com/doi/abs/10.100…

Want to see WE / WESTPA applied towards understanding the free-energy landscape of phase separation in lipid bilayers? Check it out:

Using WE simulations and experiments, The Chong Lab and the Horne lab explore the atomistic folding pathways of protein mimetics pubs.rsc.org/en/content/art…

Register now for the free WESTPA Workshop Pitt Chemistry, June 20-21. Explore rare event simulations like protein folding, ligand binding, & chemical reactions with our open-source software. Perfect for those using AMBER, NAMD, GROMACS, etc. Reg info: forms.gle/6gJF6jJ72iexbD…

Another great BPS with both vintage and fresh WESTPA developers/users from the Lillian Chong Rommie Amaro Daniel Zuckerman Terra Sztain, PhD and Ahn Labs!

It's finally out! Outstanding work by @atbogetti Matthew Zwier using WESTPA Software AMBER md

Thrilled to share that my thesis manuscript is out! Here, we used WESTPA2 to show that mutations in Abl1 lead to drug resistance by dramatically shifting relative state populations, impacting the conformational search step of binding. Link below: biorxiv.org/content/10.110…

We're excited to see Shirley Ahn's group using WESTPA to explore optimizing weighted ensemble simulations with cumulative distribution functions! pubs.aip.org/aip/jcp/articl…

#HighlightOfTheWeek Animated time-evolution of a 2D probability distribution obtained using WEDAP, a python package to plot molecular simulation data. Work by Darian and Lillian Chong. #compchem pubs.acs.org/doi/10.1021/ac…

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! jbc.org/article/S0021-…

New work on protein design... 🚨S2 immunogen design using advanced simulation WESTPA Software WE MD--> opening mechanism--> design--> stabilized protein--> cryoEM structure + immunology Xandra Nuqui Lorenzo Casalino Jason McLellan Kartik Chandran nature.com/articles/s4146…

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! pubs.aip.org/aip/jcp/articl…

Just out in The Journal of Chemical Physics! Integrating Weighted Ensemble (WESTPA Software) with OPES-Flooding for accurate and efficient calculation of rare-event kinetics involving barrier crossing and diffusion (e.g. protein folding, ligand binding) UO Chem and Biochem #compchem doi.org/10.1063/5.0239…

The bulk of my thesis work was recently published! We used 19F NMR and weighted ensemble simulations among other methods to explore hidden dimer states of the HIV-1 capsid protein. If this sounds interesting to you, see the full paper here: pnas.org/doi/10.1073/pn…