vargiulab

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1. gEDES gEDES Public

   scripts to perform gEDES MD simulations, cluster analysis of the protein conformations, and docking with Autodock

   HTML 7 1

2. binding-site-pca binding-site-pca Public

   PCA of binding-site conformations across an ensemble of aligned protein structures

   Python

3. plip-interaction-fingerprints plip-interaction-fingerprints Public

   Protein-ligand interaction fingerprints from PLIP: bitvectors, Tanimoto similarity and clustered heatmaps

   Python

4. gEDES-HM gEDES-HM Public

   Protocol to transfer conformational ensembles from one protein to homologues

   Python