mdCATH 3uitA02

Open

Antonio Mirarchi;Toni Giorgino;Gianni De Fabritiis;

MD-A00BVV

Created: 7 Jun 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: 3UITPDB 3UIT(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 chain2,064 atoms130 residues
Total2,064 atoms130 residues
Box dimensions: Cubic

Sequence 1Protein · 130 residues

ASPPFPLISN AQDLAQEVQT VLKPVHHKEG QELTALLNTP HIQALLLAHD KVAEQEMGGG LEVLFQGPAL VEPLGLERDV SRAVELLERL QRSGELPPQK LQALQRVLQS RFCSAIREVY EQLYDTLDIT

34 files · 431 MB

All files431 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