Posts by Tag

• meta 15
• diffuse scattering 2
• molecular dynamics 2
• optimization 1
• machine learning 1
• data processing 1
• mdx2 1

meta

3-2-1 Contact: Comparing MD simulations with diffuse data

2 minute read

Insights from the first comparisons of MD simulations to diffuse data

Ensemble <-> Multiconformer Model Conversion

5 minute read

Converting between ensemble and multiconformer models

Taylor’s Diffuse Rotation

9 minute read

What Taylor got done during his rotation.

The Barrier of Barrier Materials

7 minute read

It is hard to have happy crystals and low background at the same time

Sample Shipping

1 minute read

Sample preparation for future beamtimes

Next Steps with the Macrodomain Data

1 minute read

What to do next about improving macrodomain data quality and processing

From systems operators to systems architects

less than 1 minute read

Going up a level from data generation to think about the data systems we design and embed

Modeling Protein Dynamics

1 minute read

Modeling by learning directly from experimental data

Encoding data for a protein dynamics centered AlphaFold

1 minute read

Re-engineer the encoding and infrastructure of structural biology to embrace dynamics

Let’s dance!

1 minute read

Molecular-dynamics simulations of diffuse scattering

Join diffUSE!

1 minute read

Open Jobs at diffUSE

Getting our feet wet

less than 1 minute read

Data collection at ALS beamline 8.3.1 on June 24, 2025

Embrace the Mess

2 minute read

A trio of ligand-protein structure papers

The DaVinci Dude Dance

1 minute read

Calculated diffraction patterns from different models

New website

less than 1 minute read

Lauching a new website for the diffUSE project

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diffuse scattering

3-2-1 Contact: Comparing MD simulations with diffuse data

2 minute read

Insights from the first comparisons of MD simulations to diffuse data

Optimizing Molecular Dynamics Weights with Machine Learning Tools

2 minute read

Using gradient-based optimization to identify the most physically relevant portions of MD trajectories by maximizing agreement with diffuse scattering data.

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molecular dynamics

3-2-1 Contact: Comparing MD simulations with diffuse data

2 minute read

Insights from the first comparisons of MD simulations to diffuse data

Optimizing Molecular Dynamics Weights with Machine Learning Tools

2 minute read

Using gradient-based optimization to identify the most physically relevant portions of MD trajectories by maximizing agreement with diffuse scattering data.

Back to Top ↑

optimization

Optimizing Molecular Dynamics Weights with Machine Learning Tools

2 minute read

Using gradient-based optimization to identify the most physically relevant portions of MD trajectories by maximizing agreement with diffuse scattering data.

Back to Top ↑

machine learning

Optimizing Molecular Dynamics Weights with Machine Learning Tools

2 minute read

Using gradient-based optimization to identify the most physically relevant portions of MD trajectories by maximizing agreement with diffuse scattering data.

Back to Top ↑

data processing

3-2-1 Contact: Comparing MD simulations with diffuse data

2 minute read

Insights from the first comparisons of MD simulations to diffuse data

Back to Top ↑

mdx2

3-2-1 Contact: Comparing MD simulations with diffuse data

2 minute read

Insights from the first comparisons of MD simulations to diffuse data

Back to Top ↑