mdCATH 3t6pA03

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

Molecular system

Starting structure: 3T6PPDB 3T6P(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 10,729
Composition: Molecules of interest
ProteinProtein · 1 chain2,121 atoms128 residues
Total2,121 atoms128 residues
Box dimensions: Cubic

Sequence 1Protein · 128 residues

EMASDDLSLI RKNRMALFQQ LTCVLPILDN LLKANVINKQ EHDIIKQKTQ IPLQARELID TILVKGNAAA NIFKNSLKEI DSTLYKNLFV DKNMKYIPTE DVSGLSLEEQ LRRLQEERTC KVCMDKEV

31 files · 381 MB

All files381 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