mdCATH 3oorA01

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

Molecular system

Starting structure: 3OORPDB 3OOR(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 chain2,010 atoms120 residues
Total2,010 atoms120 residues
Box dimensions: Cubic

Sequence 1Protein · 120 residues

NIKKNQVMNL GPNSKLLKEY KSQLIELNIE QFEAGIGLIL GDAYIRSRDE GKTYCMQFEW KNKAYMDHVC LLYDQWVLSP PHKRERVNHL GNLVITWTAQ TFKHQAFNKL ANLFIVNNKK

40 files · 408 MB

All files408 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