| Complex structure |
mAB MN423 |
X-ray |
2V17 |
None |
Wild Type |
Tau386-391 |
TDHGAE |
| Peptide-protein docking |
mAB MN423 |
DOCK |
None |
None |
Wild Type |
Tau386-391 |
TDHGAE |
| Simulations |
|
MD |
all atoms |
None |
Wild Type |
Tau5(218-226) |
PPTREPKKV |
| Thr-Glu intramolecular H-bond |
|
MD-Simulat |
|
Force field comparison: Amber99SB-disp + TIP4PD vs. CHARMM36m + TIP3P |
Wild Type |
Tau5(218-226) |
PPTREPKKV |
| Simulation |
|
MD |
all atoms |
None |
Wild Type |
Tau321-391 |
KCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAE |
| Simulations |
|
MD |
coarse grained |
None |
Wild Type |
Tau321-391 |
KCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAE |
| Simulation |
|
MD |
BIAS Exchange |
None |
Wild Type |
Tau321-391 |
KCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAE |
| Simulation |
|
MD |
Replica exchange, parallel temepring |
None |
Wild Type |
Tau321-391 |
KCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAE |
| Simulation |
|
MD |
guided by NMR/SAXS data |
None |
Wild Type |
Tau321-391 |
KCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAE |
| Simulation |
mAB DC11 |
MD |
all atom () |
None |
Wild Type |
Tau321-391 |
KCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAE |