Table 1 Summary of the systems simulated in this work
From: Pathogenic mutation impairs functional dynamics of Hsp60 in mono- and oligomeric states
Labels | Ligands | Hsp60 units | Hsp60 residues | Hsp10 units | Hsp10 residues | Asp50/Asp397 protonated |
|---|---|---|---|---|---|---|
MWT / MV72I | apo | 1 | 0–525 | 0 | – | No/No |
SWT / SV72I | apo | 7 | 0–525 | 0 | – | No/No |
DWT-AspAsp / DV72I-AspAsp | 14 × ATP/Mg2+/K+ | 14 | 1–526 | 0 | – | No/No |
DWT-AshAsp / DV72I-AshAsp | 14 × ATP/Mg2+/K+ | 14 | 1–526 | 0 | – | Yes/No |
DWT-AspAsh / DV72I-AspAsh | 14 × ATP/Mg2+/K+ | 14 | 1–526 | 0 | – | No/Yes |
FWT-AspAsp / FV72I-AspAsp | 14 × ATP/Mg2+/K+ | 14 | 1–526 | 14 | 3–102 | No/No |
FWT-AshAsp / FV72I-AshAsp | 14 × ATP/Mg2+/K+ | 14 | 1–526 | 14 | 3–102 | Yes/No |
FWT-AspAsh / FV72I-AspAsh | 14 × ATP/Mg2+/K+ | 14 | 1–526 | 14 | 3–102 | No/Yes |
DWT-ADP-Pi / DV72I-ADP-Pi | 14 × ADP/Pi/Mg2+/K+ | 14 | 1–526 | 0 | – | No/Yes |
