MDBind 4qq4

Open

Pierre-yves Libouban;Pascal Bonnet;Samia Aci-Sèche;

MD-A0061G

Created: 17 Feb 2026
License: This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License (opens in a new tab)

Description

10 ns simulation of 4qq4 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4QQ4PDB 4QQ4(opens in a new tab)
Force field: Amber ff14SB, GAFFTIP3P
Engine: Amber 20
Method: Classical MD
Timestep: 2 fs
Frames: 500
Composition: Molecules of interest
ProteinProtein · 1 chain1,530 atoms96 residues
OtherOther149 atoms
Total1,682 atoms100 residues
Box dimensions: a6.763nm
b5.554nm
c6.6nm

Sequence 1Protein · 48 residues

PDQTWVQCDA CLKWRKLPDG MDQLPEKWYC SNNPDPQFRN CEVPEEPE

15 files · 23 MB

All files23 MB

Research groups: Institute of Organic and Analytical chemistry, Orleans, FranceJanssen/Johnson & Johnson
Contact: For any questions please send a mail to plibouba@its.jnj.com