mdCATH 2khcA00

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

Molecular system

Starting structure: 2KHCPDB 2KHC(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 12,500
Composition: Molecules of interest
ProteinProtein · 1 chain1,750 atoms118 residues
Total1,750 atoms118 residues
Box dimensions: Cubic

Sequence 1Protein · 118 residues

AAGLPQFGSA SALSTSPLAS VALSAAAAAA AGKQIEGPEG CNLFIYHLPQ EFTDTDLAST FLPFGNVISA KVFIDKQTSL SKCFGFVSFD NPDSAQVAIK AMNGFQVGTK RLKVQLKK

38 files · 372 MB

All files372 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