These pipelines compute CARDS allostery metrics from molecular dynamics trajectories, producing coupling maps and summaries that connect dynamics to biological function.
CARDS / Allostery Analysis Pipelines
Pipelines to compute CARDS allostery metrics and map coupled dynamics in protein systems.
Key Reminders
- Describe CARDS metrics and how they reveal coupled motions.
- Explain batching strategies for large trajectory sets.
- Discuss how results inform biological hypotheses.
Technologies
Problem and Scope
Built analysis workflows to compute CARDS metrics, enabling quantitative mapping of allosteric coupling across protein regions.
System Architecture
The pipeline preprocesses trajectories, computes CARDS statistics, and summarizes coupling networks for interpretation.
python code
Code example forthcoming
CARDS metric computation loop.
Data Products
Outputs include coupling matrices, residue-level summaries, and annotated visualizations for research reporting.
Testing and Validation
Verified metric stability across replicates and compared to reference datasets for consistency.
Demo and Next Steps
Future work includes automated report generation and integration with lab-wide data repositories.