Quarterly All-Hands Meeting Summary
A report on our October 2025 all-hands meeting
Posts by Category
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Ensemble <-> Multiconformer Model Conversion
Converting between ensemble and multiconformer models
Optimizing Molecular Dynamics Weights with Machine Learning Tools
Using gradient-based optimization to identify the most physically relevant portions of MD trajectories by maximizing agreement with diffuse scattering data.
Taylor’s Diffuse Rotation
What Taylor got done during his rotation.
The Barrier of Barrier Materials
It is hard to have happy crystals and low background at the same time
Modeling Protein Dynamics
Modeling by learning directly from experimental data
Encoding data for a protein dynamics centered AlphaFold
Re-engineer the encoding and infrastructure of structural biology to embrace dynamics
Join diffUSE!
Open Jobs at diffUSE
Getting our feet wet
Data collection at ALS beamline 8.3.1 on June 24, 2025
Embrace the Mess
A trio of ligand-protein structure papers
The DaVinci Dude Dance
Calculated diffraction patterns from different models
New website
Lauching a new website for the diffUSE project
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In the Cloud
Next steps in diffUSE MD simulations
3-2-1 Contact: Comparing MD simulations with diffuse data
Insights from the first comparisons of MD simulations to diffuse data
Let’s dance!
Molecular-dynamics simulations of diffuse scattering