Please cite: Wankowicz, S. A., de Oliveira, S. H., Hogan, D. W., van den Bedem, H., & Fraser, J. S. (2022). Ligand binding remodels protein side chain conformational heterogeneity. Elife, 11, e74114.
The scripts in this repository are related to the manuscript Ligand binding remodels protein side chain conformational heterogeneity.
A corresponding blog post about tricks and tips about running a structural bioinformatic pipeline can be found here.
Scripts are organized into four categories:
- PDB Selection
- Refinement, Creation of Multiconformer Models
- Quality Control
- Analysis
Inside each folder is another README that describes how to use the script/pipeline in each folder.
Dependencies:
Python Dependencies (recommended to install in same conda env as qFit. See qFit-3.0 for more details).
numpy pandas Biopython glob