mdCATH 3tpqM02

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

Molecular system

Starting structure: 3TPQPDB 3TPQ(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 10,650
Composition: Molecules of interest
ProteinProtein · 1 chain951 atoms57 residues
Total951 atoms57 residues
Box dimensions: Cubic

Sequence 1Protein · 57 residues

ERAELVRMHI LEETSAEPSL QAKQLKLKRA RLADDLNEKI AQRPGPMELV EKNILPV

37 files · 175 MB

All files175 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