Mn(salen)-based de novo Artificial Metalloenzyme design
Year: 2026
Type: other
Abstract: 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.
Authors: Kalvet, Indrek, Baker, David
Institutions: University of Washington, Howard Hughes Medical Institute
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7128391117