Table 1.
Folding of CLN025 in 20 NTP MD simulations using different forcefields, temperature, and time steps.
| Forcefield | Temp (K) | Time step (fssmt) | Aggregated simulation time (μssmt) | Aggregated native state population (%) |
||
|---|---|---|---|---|---|---|
| Mean | SD | SE | ||||
| FF14SBlm | 277 | 1.00 | 3.16 | 0 | 1 | 0 |
| FF14SBlm | 277 | 1.00 | 6.32 | 0 | 1 | 0 |
| FF14SBlm | 277 | 1.00 | 9.48 | 4 | 10 | 2 |
| FF14SBlm | 277 | 1.00 | 12.64 | 6 | 15 | 3 |
| FF14SBlm | 277 | 1.00 | 15.80 | 9 | 19 | 4 |
| FF14SBlm | 277 | 1.00 | 18.96 | 12 | 22 | 5 |
| FF14SBlm | 277 | 1.00 | 22.12 | 14 | 24 | 5 |
| FF14SBlm | 277 | 1.00 | 25.28 | 15 | 26 | 6 |
| FF14SBlm | 277 | 1.00 | 28.44 | 16 | 27 | 6 |
| FF14SBlm | 277 | 1.00 | 31.60 | 17 | 28 | 6 |
| FF14SB | 277 | 3.16 | 3.16 | 0 | 0 | 0 |
| FF14SB | 277 | 3.16 | 6.32 | 4 | 11 | 3 |
| FF14SB | 277 | 3.16 | 9.48 | 6 | 17 | 4 |
| FF14SB | 277 | 3.16 | 12.64 | 9 | 21 | 5 |
| FF14SB | 277 | 3.16 | 15.80 | 12 | 24 | 5 |
| FF14SB | 277 | 3.16 | 18.96 | 15 | 24 | 5 |
| FF14SB | 277 | 3.16 | 22.12 | 18 | 25 | 6 |
| FF14SB | 277 | 3.16 | 25.28 | 21 | 26 | 6 |
| FF14SB | 277 | 3.16 | 28.44 | 23 | 28 | 6 |
| FF14SB | 277 | 3.16 | 31.60 | 26 | 29 | 6 |
| FF14SB | 277 | 2.00 | 2.00 | 0 | 0 | 0 |
| FF14SB | 277 | 2.00 | 4.00 | 0 | 0 | 0 |
| FF14SB | 277 | 2.00 | 6.00 | 0 | 1 | 0 |
| FF14SB | 277 | 2.00 | 8.00 | 1 | 4 | 1 |
| FF14SB | 277 | 2.00 | 10.00 | 3 | 8 | 2 |
| FF14SB | 277 | 2.00 | 12.00 | 4 | 11 | 3 |
| FF14SB | 277 | 2.00 | 14.00 | 5 | 14 | 3 |
| FF14SB | 277 | 2.00 | 16.00 | 6 | 15 | 3 |
| FF14SB | 277 | 2.00 | 18.00 | 8 | 17 | 4 |
| FF14SB | 277 | 2.00 | 20.00 | 9 | 19 | 4 |
| FF12MCstdm | 340 | 3.16 | 3.16 | 29 | 26 | 6 |
| FF12MCstdm | 340 | 3.16 | 6.32 | 36 | 16 | 4 |
| FF12MCstdm | 340 | 3.16 | 9.48 | 41 | 14 | 3 |
| FF12MCstdm | 340 | 3.16 | 12.64 | 41 | 13 | 3 |
| FF12MCstdm | 340 | 3.16 | 15.80 | 42 | 12 | 3 |
| FF12MCstdm | 340 | 3.16 | 18.96 | 42 | 10 | 2 |
| FF12MCstdm | 340 | 3.16 | 22.12 | 41 | 9 | 2 |
| FF12MCstdm | 340 | 3.16 | 25.28 | 41 | 9 | 2 |
| FF12MCstdm | 340 | 3.16 | 28.44 | 42 | 9 | 2 |
| FF12MCstdm | 340 | 3.16 | 31.60 | 41 | 9 | 2 |
Aggregated native state population: number of conformations from 20 simulations with CαβRMSDs of ≤1.96 Å divided by number of all conformations from the 20 simulations. All MD simulations were performed for 500 million time steps with conditions described in Section 2 and Table S1. SD: Standard deviation. SE: Standard error.