Summary Compute biological assembly from coordinates with a python script. Symmetry X-ray crystallography solved the mathematical problem to provide 3D (cartesian) coordinates but the resulting “asymmetric unit cell” does not necessarily represent the biological structure. The Protein Data Bank (PDB) now provides options to download the biological entity, which can contain a lesser number than …
Computational Modeling This is the general title of a new Tutorials pull-down menu that will be populated with new or updated tutorials. It can be found within the Tutorials menu list as Computational Modeling The very first tutorial is the result of an update to a Rosetta tutorial for “ligand docking” and adapt the Linux-based …
Summary Combine software and scripts on Docker and local macOS computer (Intel amd64 or arm64 Silicon Chip M series) to follow successfully the Rosetta tutorial Ligand Docking with a G-Protein Coupled Receptor. This method will allow to access the native OS speed while fulfilling all preparatory and exploratory steps that fail or are too complex …