mdCATH 3vsvA02

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

Molecular system

Starting structure: 3VSVPDB 3VSV(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 chain2,109 atoms128 residues
Total2,109 atoms128 residues
Box dimensions: Cubic

Sequence 1Protein · 128 residues

GSERIQSWQR VEGNVWRCQL PNSFFGEFNP YKEEVFGDWL LTVNEKKHLG DVYLNGMSFY EVTNYEDLFN PQLRTEVLDH WTQKIVPIKN AEQTKYVWYA EVDREKTTIY ANFQGADPNE EFVEINVR

41 files · 439 MB

All files439 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