AsiteDesign repository combines the PyRosetta modules with enhanced sampling thecqniques to design both the catalytic and non-ctalytic residues in given active sites.
A set of Python libraries are necessary to run the scripts of this Git repository; mainly OpenMM, PyRosetta, and Biotite.
- python setup.py
- Python Python 3.7 or higher must be installed.
- PyRosetta, Biotite, MDAnalysis, MPI4py, OpenMM.
- For usage see the provided examples
The scripts are continously modified and improved to have more functions, utilities, and be more ordered (Docking and InterFaceDesign branches have been created to enable the use of the ligand to design the actives sites according to it and create a tool to design and boost the heterodimer over the homodimer in the interface between proteins).