mdCATH 3vu1A04

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

Molecular system

Starting structure: 3VU1PDB 3VU1(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 chain2,139 atoms132 residues
Total2,139 atoms132 residues
Box dimensions: Cubic

Sequence 1Protein · 132 residues

PVGVLTGPVR VNGKITNPAY IMREGESGRL ELKVGVDKEY TADLYLRATF IYLVRKGGKS NEDYDASFEP HMDTFFITKL KEGIKLRPGE NEIVVNAEMP KNAISSYKEK LEKEHGDKLI IRGIRVEPVF IV

40 files · 435 MB

All files435 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