mdCATH 4deqA02

Open

Antonio Mirarchi;Toni Giorgino;Gianni De Fabritiis;

MD-A008FJ

Created: 30 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: 4DEQPDB 4DEQ(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 chain843 atoms53 residues
Total843 atoms53 residues
Box dimensions: Cubic

Sequence 1Protein · 53 residues

SGSPCGPCSE RRKHLFVQDP QTCKCSCKNT DSRCKARQLE LNERTCRCDK PRR

36 files · 179 MB

All files179 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