mdCATH 3mwnA00

Open

Antonio Mirarchi;Toni Giorgino;Gianni De Fabritiis;

MD-A00BN4

Created: 5 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: 3MWNPDB 3MWN(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 chain2,036 atoms133 residues
Total2,036 atoms133 residues
Box dimensions: Cubic

Sequence 1Protein · 133 residues

QRAAARLEAA EKLGSNXEAV VKEAGDACFS KYGYNKNPGE AGENQEKINK CYRDIDHYMR LINYTLVVGG TGPLDEWGIA GAREVYRTLN LPSAAYIAAF VFTRDRLCAP RDMSAQAGVE FCTALDYLIN SLS

39 files · 420 MB

All files420 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