Modeling the contribution of harmonic lattice vibrations to the diffuse signal with GOODVIBES
GOODVIBES allows users to model the contribution of harmonic lattice vibrations to diffuse scattering.
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mmCIF Explorer and the Heterogeneity Proposal
A playground for the PDBx/mmCIF file exploration, a look at the current proposal for encoding correlated heterogeneity
Is it all just the lattice?
Taylor’s update on his work in the diffUSE project and the roadmap to a complete forward model of diffuse scattering.
Cruel Kinase Summer, Episode 16
The Tortured Proteins Department Podcast, Cruel Kinase Summer
The Tortured Proteins Department, Episode 15
The Tortured Proteins Department Podcast, Episode 15
The Tortured Proteins Department, Episode 14
The Tortured Proteins Department Podcast, Episode 14
The Tortured Proteins Department, Episode 13
The Tortured Proteins Department Podcast, Episode 13
To ensembles and beyond!
Sampleworks is a framework for integrating structural biology observables, structure predictors, and guidance to improve the modeling of conformational ensem...
Expanding The DiffUSE Project
Expanding The DiffUSE Project
DiffUSE January 2026 Retreat: From Coast to Coast, Diffuse Scattering Reproduces
A report on our January 2026 all-hands meeting
Quarterly All-Hands Meeting Summary
A report on our October 2025 all-hands meeting
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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Displaying Conformational Heterogeneity in BANDICOOT
In preparation for hierarchical hetereogeneity encoding, BANDICOOT has a new, more intuitive display mode for alternate conformations.
BANDICOOT: Coot 0.9 That Runs on MacOS Tahoe
Reviving Coot 0.9 for MacOS Tahoe as Bandicoot, a bespoke and integrated molecular modeling environment.
Introducing PLUG: A Compiler for Leakage-free Protein Function Benchmarking
Leakage-free Training to Predict Protein Function
Open Development for Biomolecular Ensemble Generation
The diffUSE Project releases sampleworks, moving beyond open science to science in the open
Encoding Heterogeneity in mmCIF Files
Explicitly encoding hierarchical heterogeneity in mmCIF files
Water analysis
Case analysis of consensus water in PDB
Shake It Up!
MD simulations of changes in diffuse scattering depending on ligand binding
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