Project files provided as supporting information to the manuscript "Fast, accurate, and system-specific variable-resolution modelling of proteins"

Project files provided as supporting information to the manuscript "Fast, accurate, and system-specific variable-resolution modelling of proteins". The dataset contains the following files: - RMSD_adk: files containing the root-mean-square deviation computed on the C-alpha atoms/beads in the atomistic and CANVAS simulations of adk (Figure 6). - RMSF_adk: files containing the root-mean-square fluctuations of the C-alpha atoms/beads in the atomistic and CANVAS simulations of adk (Figure 6). - APBS_adk: PQR file of the system and DX file of the surface potential, for both the atomistic and CANVAS systems (Figure 7). - SASA_antibody: files containing the per-residue solvent accessible surface area of the atomistic region of the ake protein, in the atomistic and CANVAS simulations (Figure 8). - RMSF_antibody: files containing the root-mean-square fluctuations of the C-alpha atoms/beads in the atomistic and CANVAS simulations of antibody (Figure 9). - APBS_antibody: PQR file of the system and DX file of the surface potential, for both the atomistic and CANVAS systems (Figure 10). - SASA_antibody: files containing the per-residue solvent accessible surface area of the hinge region of the antibody for each conformational cluster, in the atomistic and CANVAS simulations (Figure 11). - RMSIP_antibody: RMSIP between the essential subspaces computed from the atomistic and CANVAS simulations (Figure S3). - rgyr_antibody: files containing the radii of gyration of the antibody for each conformational cluster, in the atomistic and CANVAS simulations (Figure S4).