mdCATH 3d4gE03

Open

Antonio Mirarchi;Toni Giorgino;Gianni De Fabritiis;

MD-A0080L

Created: 27 Jan 2026
License: This trajectory is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. (opens in a new tab)

Description

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

Starting structure: 3D4GPDB 3D4G(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 chain1,589 atoms101 residues
Total1,589 atoms101 residues
Box dimensions: Cubic

Sequence 1Protein · 101 residues

VECLEAELVV TVSRDLFGTG KLVQPGDLTL GSEGCQPRVS VDTDVVRFNA QLHECSSRVQ MTKDALVYST FLLHDPRPVS GLSILRTNRV EVPIECRYPR L

40 files · 335 MB

All files335 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