Automates many of the common tasks of preparing structures for continuum solvation calculations as well as many other types of biomolecular structure modeling, analysis, and simulation.
Heuristic pKa calculations with ligands
Python utilities for PDBx/mmCIF storage model
This code identifies Protein Data Bank (PDB) entries with specific Gene Ontology (GO) annotations.
This code reads and writes the old Protein Data Bank format.
This code attempts to predict the influence of osmolytes on protein stability