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).

- ake_AA.mp4: video of the all-atom simulation of adenylate kinase

- ake_canvas.mp4: video of the canvas simulation of adenylate kinase