mdCATH 4bwhA00

Open

Antonio Mirarchi;Toni Giorgino;Gianni De Fabritiis;

MD-A008CT

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: 4BWHPDB 4BWH(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 12,130
Composition: Molecules of interest
ProteinProtein · 1 chain1,225 atoms88 residues
Total1,225 atoms88 residues
Box dimensions: Cubic

Sequence 1Protein · 88 residues

SPAAMERQVP YTPCSGLYGT AQCCATDVLG VADLDCANPP ATLANATHFE STCAAIGQRA RCCKDDVTNT GNSFLIINAA NCQTPAGL

37 files · 255 MB

All files255 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