mdCATH 1w4tA02

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

Molecular system

Starting structure: 1W4TPDB 1W4T(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,150
Composition: Molecules of interest
ProteinProtein · 1 chain1,562 atoms99 residues
Total1,562 atoms99 residues
Box dimensions: Cubic

Sequence 1Protein · 99 residues

YELELLVARV RWGLPDDAPL TQQSHLMLRL YLAEGEFLVD VGFGSANPPR ALPLPGDEAD AGQVHCVRLV DPHAGLYESA VRGRSGWLPL YRFDLRPQL

38 files · 299 MB

All files299 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