mdCATH 3favD00

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

Molecular system

Starting structure: 3FAVPDB 3FAV(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 12,130
Composition: Molecules of interest
ProteinProtein · 1 chain1,117 atoms78 residues
Total1,117 atoms78 residues
Box dimensions: Cubic

Sequence 1Protein · 78 residues

NFAGIEAAAS AIQGNVTSIH SLLDEGKQSL TKLAAAWGGS GSEAYQGVQQ KWDATATELN NALQNLARTI SEAGQAMA

34 files · 232 MB

All files232 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