Table 2. Details of the Simulated Aβ Systemsa.
type | name | solvent | d0 | SW | SG | box dimensions (Å3) | Ttotal |
---|---|---|---|---|---|---|---|
monomer | PW-M | water | 12 905 | 74 × 79 × 69 | 0.6 | ||
monomer | PG-M | water–glucose | 9136 | 135 | 71 × 76 × 67 | 0.6 | |
dimer | PW-D | water | 33 | 22 284 | 107 × 91 × 71 | 0.6 | |
dimer | PG-D | water–glucose | 33 | 14 968 | 218 | 103 × 87 × 67 | 0.6 |
The initial intermonomer center of mass distance (d0, in angstrom), number of solvent water (SW) and solvent glucose (SG) molecules, initial dimensions of the simulation box, and the cumulative simulation times (Ttotal, in microseconds) are specified.