Table 1.
System | Force field | Solvent | Trajectories | Time (ns) | BMRB Index |
---|---|---|---|---|---|
Apo-KID | ff14SB | TIP3P | 5 | 200 | 6784 |
TIP4P-EW | 5 | 200 | |||
TIP5P | 5 | 200 | |||
ff14IDPs | TIP3P | 5 | 200 | ||
ff14IDPSFF | TIP3P | 5 | 200 | ||
TIP4P-EW | 5 | 200 | |||
TIP5P | 5 | 200 | |||
| |||||
Apo-c-Myb | ff14SB | TIP3P | 5 | 130 | - |
ff14IDPs | TIP3P | 5 | 130 | ||
ff14IDPSFF | TIP3P | 5 | 130 | ||
TIP4P-EW | 5 | 130 | |||
TIP5P | 5 | 130 | |||
| |||||
Apo-Tau | ff14SB | TIP3P | 5 | 100 | 17945 |
ff14IDPs | TIP3P | 5 | 100 | ||
ff14IDPSFF | TIP3P | 5 | 100 | ||
TIP4P-EW | 5 | 100 | |||
TIP5P | 5 | 100 | |||
| |||||
Apo-IA3 | ff14SB | TIP3P | 5 | 100 | 6078 |
ff14IDPs | TIP3P | 5 | 100 | ||
ff14IDPSFF | TIP3P | 5 | 100 | ||
TIP4P-EW | 5 | 100 | |||
TIP5P | 5 | 100 | |||
| |||||
Apo-αSynuclein | ff14SB | TIP3P | 5 | 100 | 19337 |
ff14IDPs | TIP3P | 5 | 100 | ||
ff14IDPSFF | TIP3P | 5 | 100 | ||
TIP4P-EW | 5 | 100 | |||
TIP5P | 5 | 100 | |||
| |||||
Apo-p53 | ff14SB | TIP3P | 5 | 130 | 17760 |
ff14IDPs | TIP3P | 5 | 130 | ||
ff14IDPSFF | TIP3P | 5 | 130 | ||
TIP4P-EW | 5 | 130 | |||
TIP5P | 5 | 130 | |||
| |||||
Apo-HIVRev | ff14SB | TIP3P | 5 | 140 | 18851 |
ff14IDPs | TIP3P | 5 | 140 | ||
CHARMM36m | TIP3P | 5 | 140 | ||
ff14IDPSFF | TIP3P | 5 | 140 | ||
|
|
||||
TIP4P-EW | 5 | 140 | |||
TIP5P | 5 | 140 | |||
| |||||
Lysozyme | ff14SB | TIP3P | 5 | 100 | 4562, |
ff14IDPs | 5 | 100 | |||
ff14IDPSFF | 5 | 100 | 18304(S2) | ||
| |||||
Ubiquitin | ff14SB | TIP3P | 5 | 100 | 5487, |
ff14IDPs | 5 | 100 | |||
ff14IDPSFF | 5 | 100 | 6470(S2) | ||
| |||||
pepK (EGAAKAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepL (EGAALAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepQ (EGAAQAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepG (EGAAGAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepT (EGAATAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepY (EGAAYAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepD (EGAADAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepE (EGAAEAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepH (EGAAHAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepN (EGAANAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepI (EGAAIAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepP (EGAAPAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepV (EGAAVAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 | |||
| |||||
pepW (EGAAWAASS) | ff14SB | TIP3P | 5 | 100 | - |
ff14IDPSFF | 5 | 100 |