Mn(salen)-based de novo Artificial Metalloenzyme design

This repository contains suppoerting files for our work on the de novo design of artificial metalloenzymes based on the binding of a Mn-Salen cofactor. It contains the PyRosetta design script and supporting files, such as the ligand parameter files. It also contains the computational models of tested designs in PDB format. Update in v2: it also contains files with the geometries of DFT-optimized transition states of the sulfoxidation reaction, and their corresponding Rosetta parameter files.