mdCATH 3upvA00

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Molecular system

Starting structure: 3UPVPDB 3UPV(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,760
Composition: Molecules of interest
ProteinProtein · 1 chain1,956 atoms125 residues
Total1,956 atoms125 residues
Box dimensions: Cubic

Sequence 1Protein · 125 residues

SMKAEEARLE GKEYFTKSDW PNAVKAYTEM IKRAPEDARG YSNRAAALAK LMSFPEAIAD CNKAIEKDPN FVRAYIRKAT AQIAVKEYAS ALETLDAART KDAEVNNGSS AREIDQLYYK ASQQR

42 files · 392 MB

All files392 MB

Research groups: Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)Institució Catalana de Recerca i Estudis Avançats (ICREA)Acellera LabsBiophysics Institute, National Research Council (CNR-IBF)
Contact: g.defabritiis@gmail.com