#biophysics

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

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

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

Yet another version of PDBx/mmCIF Python implementation

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

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

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

JAX-native differentiable protein folding framework integrating experimental NMR constraints (RDCs) and biophysical "self-correction." Several Jupyter Notebooks visualize the concepts.

Software for biomolecular electrostatics and solvation calculations