mdCATH 1bwuD00

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

Molecular system

Starting structure: 1BWUPDB 1BWU(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,082
Composition: Molecules of interest
ProteinProtein · 1 chain1,667 atoms109 residues
Total1,667 atoms109 residues
Box dimensions: Cubic

Sequence 1Protein · 109 residues

RNILTNDEGL YGGQSLDVNP YXLIMQEDCN LVLYDHSTAV WSSNTDIPGK KGCKAVLQSD GNFVVYDAEG ASLWASHSVR GNGNYVLVLQ EDGNVVIYRS DIWSTNTYR

37 files · 313 MB

All files313 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