mdCATH 3f5hA00

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Antonio Mirarchi;Toni Giorgino;Gianni De Fabritiis;

MD-A008AI

Created: 29 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: 3F5HPDB 3F5H(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,390
Composition: Molecules of interest
ProteinProtein · 1 chain883 atoms54 residues
Total883 atoms54 residues
Box dimensions: Cubic

Sequence 1Protein · 54 residues

SIDDLDAEAL IRMALGPRNT MTSSNEQLVD ALRASLKENE ELRKESRRRA DRRQ

35 files · 172 MB

All files172 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