MDBind 2rly

Open

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

MD-A005ZX

Created: 16 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 2rly pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 2RLYPDB 2RLY(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 chain597 atoms37 residues
OtherOther120 atoms
Total717 atoms38 residues
Box dimensions: a4.683nm
b5.944nm
c4.369nm

Sequence 1Protein · 37 residues

GATAVSEWTE YKTADGKTYY YNNRTLESTW EKPQELK

14 files · 8.8 MB

All files8.8 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