mdCATH 4c0aA02

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

Molecular system

Starting structure: 4C0APDB 4C0A(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 chain1,992 atoms118 residues
Total1,992 atoms118 residues
Box dimensions: Cubic

Sequence 1Protein · 118 residues

FSTMELDEAL RKFQAHIRVQ GKAQKVERLI EAFSQRYCIC NPGVVRQFRN PDTIFILAFA IILLNTDMYS PNVKPERKMK LEDFIKNLRG VDDGEDIPRE MLMGIYERIR KRELKTNE

36 files · 418 MB

All files418 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