mdCATH 3demA03

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

Molecular system

Starting structure: 3DEMPDB 3DEM(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,760
Composition: Molecules of interest
ProteinProtein · 1 chain1,778 atoms114 residues
Total1,778 atoms114 residues
Box dimensions: Cubic

Sequence 1Protein · 114 residues

ECSDNLFTQR TGVITSPDFP NPYPKSSECL YTIELEEGFM VNLQFEDIFD IEDHPEVPCP YDYIKIKVGP KVLGPFCGEK APEPISTQSH SVLILFHSDN SGENRGWRLS YRAA

42 files · 362 MB

All files362 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