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1. elkins-lab/synth-pdb elkins-lab/synth-pdb Public

   Generate realistic PDB files with mixed secondary structures for testing, education and bioinformatics tool development. Jupyter Notebook tutorials are available to visualize the concepts..

   Python 1

2. elkins-lab/synth-nmr elkins-lab/synth-nmr Public

   NMR spectroscopy calculations for protein structures. Jupyter Notebook tutorials are available to visualize the concepts.

   Python 2

3. elkins-lab/diff-biophys elkins-lab/diff-biophys Public

   Differentiable biophysical modeling in JAX (SAXS, NMR, CD), with Jupyter Notebook examples.

   Python 1

4. elkins-lab/synth-saxs elkins-lab/synth-saxs Public

   A lightweight Python library for simulating Small-Angle X-ray Scattering (SAXS) profiles from protein coordinates, with Jupyter Notebook examples.

   Python 1

5. elkins-lab/torsion-tuner elkins-lab/torsion-tuner Public

   GNN-based protein structure refinement using JAX-differentiable kinematics to fit solution-state experimental data (SAXS/NMR).

   Python 1

6. elkins-lab/diff-ensemble elkins-lab/diff-ensemble Public

   Differentiable VAE framework for predicting protein structural ensembles (IDPs) consistent with SAXS and NMR data. Built on JAX/Flax.

   Python 1