To ensembles and beyond!
Sampleworks is a framework for integrating structural biology observables, structure predictors, and guidance to improve the modeling of conformational ensem...
Posts by Tag
- meta 21
- diffuse scattering 4
- molecular dynamics 4
- open science 2
- modeling 2
- optimization 1
- machine learning 1
- data processing 1
- mdx2 1
- clouds 1
- planning 1
meta
Expanding The DiffUSE Project
Expanding The DiffUSE Project
Shake It Up!
MD simulations of changes in diffuse scattering depending on ligand binding
DiffUSE January 2026 Retreat: From Coast to Coast, Diffuse Scattering Reproduces
A report on our January 2026 all-hands meeting
In the Cloud
Next steps in diffUSE MD simulations
Quarterly All-Hands Meeting Summary
A report on our October 2025 all-hands meeting
3-2-1 Contact: Comparing MD simulations with diffuse data
Insights from the first comparisons of MD simulations to diffuse data
Ensemble <-> Multiconformer Model Conversion
Converting between ensemble and multiconformer models
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
Sample Shipping
Sample preparation for future beamtimes
Next Steps with the Macrodomain Data
What to do next about improving macrodomain data quality and processing
From systems operators to systems architects
Going up a level from data generation to think about the data systems we design and embed
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
Let’s dance!
Molecular-dynamics simulations of diffuse scattering
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
diffuse scattering
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
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.
molecular dynamics
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
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.
open science
Shake It Up!
MD simulations of changes in diffuse scattering depending on ligand binding
In the Cloud
Next steps in diffUSE MD simulations
modeling
To ensembles and beyond!
Sampleworks is a framework for integrating structural biology observables, structure predictors, and guidance to improve the modeling of conformational ensem...
Shake It Up!
MD simulations of changes in diffuse scattering depending on ligand binding
optimization
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.
machine learning
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.
data processing
3-2-1 Contact: Comparing MD simulations with diffuse data
Insights from the first comparisons of MD simulations to diffuse data
mdx2
3-2-1 Contact: Comparing MD simulations with diffuse data
Insights from the first comparisons of MD simulations to diffuse data
clouds
In the Cloud
Next steps in diffUSE MD simulations
planning
In the Cloud
Next steps in diffUSE MD simulations