mdCATH 1b9nA03

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

Molecular system

Starting structure: 1B9NPDB 1B9N(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,140
Composition: Molecules of interest
ProteinProtein · 1 chain1,055 atoms71 residues
Total1,055 atoms71 residues
Box dimensions: Cubic

Sequence 1Protein · 71 residues

LKAPWVGITQ DEAVAQNADN QLPGIISHIE RGAEQCEVLM ALPDGQTLCA TVPVNEATSL QQGQNVTAYF N

43 files · 205 MB

All files205 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