Software & Resources

This is a collection of X-ray, NMR, and computational structures of proteins which were determined by us or are the result of fruitful collaborations between the lab and our scientific partners.

1) Tutorial on RosettaNMR with paramagnetic NMR data

A user manual and example files for RosettaNMR calculations with paramagnetic NMR data can be downloaded here. The manual includes instructions for applying paramagnetic NMR restraints to four modeling tasks: de-novo structure prediction (protocol 1), modeling symmetric proteins (protocol 2), protein-ligand docking (protocol 3), and protein-protein docking (protocol 4).

2) AMBER library file and force field modification file for PIP2

An AMBER OFF lib file and frcmod file for phosphatidylinositol-4,5-bisphosphate which extends the Amber Lipid17 force field can be downloaded here. The lib file includes parameters for two different PIP2 residues, which differ in the position of their protonation site: PI4 (protonation at C4-phosphate) and PI5 (protonation at C5-phosphate).