mdCATH 2knyA00

Open

Antonio Mirarchi;Toni Giorgino;Gianni De Fabritiis;

MD-A0082H

Created: 27 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: 2KNYPDB 2KNY(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,760
Composition: Molecules of interest
ProteinProtein · 1 chain1,160 atoms80 residues
Total1,160 atoms80 residues
Box dimensions: Cubic

Sequence 1Protein · 80 residues

GSKLEGKTCG PSSFSCPGTH VCVPERWLCD GDKDCADGAD ESIAAGCLYN STGSGSGSGS TEELRVRLAS HLRKLRKRLL

36 files · 235 MB

All files235 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