Table 1.
Simulation | Starting Structure | Simulation Time per Replica | # of Replicas | Temperature Range | # of Exchanges (approx) | Solvent | Force Field |
---|---|---|---|---|---|---|---|
Native REMD | Native | 10 ns | 71 | 280K–560K | 270,000 | Explicit | Levitt et al. |
Nonnative REMD | Nonnative | 10 ns | 71 | 280K–560K | 270,000 | Explicit | Levitt et al. |
Zhou (2003) | Native | 5 ns | 50 | 282K–598K | 4000 | Explicit | OPLSAA |
Pitera and Swope (2003) | Extended | 4 ns | 25 | 250K–630K | unknown | Implicit | Amber 94 |