mdCATH 3x1lB03

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

Molecular system

Starting structure: 3X1LPDB 3X1L(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,390
Composition: Molecules of interest
ProteinProtein · 1 chain1,709 atoms105 residues
Total1,709 atoms105 residues
Box dimensions: Cubic

Sequence 1Protein · 105 residues

RELGSTKKAL FYFSTPTIGK VGEIVQELEK RLNAKIDDYL LVSSRPTAIS GWDMHEKKPK GTKFAIPPGS VLFVEFKEEV EVPPYIKLGK LKKLGYGLAL GGIWE

34 files · 323 MB

All files323 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