mdCATH 3erjA00

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

Molecular system

Starting structure: 3ERJPDB 3ERJ(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 chain1,869 atoms116 residues
Total1,869 atoms116 residues
Box dimensions: Cubic

Sequence 1Protein · 116 residues

TLKQVIVVRD DLKLSRGKLA VQVAHAAIIG YLKSDSSLRR KWLDEGQKKV VLKVKSLEEL LGIKHKAESL GLVTGLVQDA GLTEVPPGTI TAVVIGPDEE RKIDKVTGNL PLLKLE

45 files · 397 MB

All files397 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