mdCATH 3v7nA01

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

Molecular system

Starting structure: 3V7NPDB 3V7N(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 12,500
Composition: Molecules of interest
ProteinProtein · 1 chain1,472 atoms95 residues
Total1,472 atoms95 residues
Box dimensions: Cubic

Sequence 1Protein · 95 residues

NYISTRGAGI GERHTFSDIL LGGLAKDGGL YLPSEYPQVS ADELARWRTL PYADLAFEIL SKFCDDIAAA DLRAITRRTY TADVYRHARR GGNAA

39 files · 312 MB

All files312 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