HADDOCK refined models of ACE2 with the bound RBD of SARS-CoV-2 Spike glycoprotein

The zip file includes all calculations related to ACE2/RBD of S protein from SARS-CoV-2 performed with HADDOCK. After unzipping the file, two folders appear. These include the models based on the crystal structure 6M0J and the cryo-EM structure 6M17. Each
folder has subdirectories variants, ALA_scan, and UniProt, and specifically for
6M17, an additional subdirectory is included, PyMOL_models_6M17. This directory
includes additional .pdb and .cif files. The initial .pdb files that were used
to produce all reported variants are placed in each folder along with parameter
files to reproduce the HADDOCK calculations.