mdCATH 2kzsA00

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

Molecular system

Starting structure: 2KZSPDB 2KZS(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 chain1,566 atoms94 residues
Total1,566 atoms94 residues
Box dimensions: Cubic

Sequence 1Protein · 94 residues

GSHMGKKCYK LENEKLFEEF LELCKMQTAD XPEVVPFLYN RQQRAHSLFL ASAEFCNILS RVLSRARSRP AKLYVYINEL CTVLKAHSAK KKLN

34 files · 318 MB

All files318 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